Registration Dossier

General information

Inventory

EC number:
229-904-5
EC name:
14H-benz[4,5]isoquino[2,1-a]perimidin-14-one
CAS number:
6829-22-7

No inventory information available

Reference substance information

IUPAC name:
2,14-diazahexacyclo[13.7.1.1^{4,8}.0^{2,13}.0^{19,23}.0^{12,24}]tetracosa-1(22),4,6,8,10,12(24),13,15(23),16,18,20-undecaen-3-one
Synonyms
Names:
14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one
Identifier:
CAS number
6829-22-7
Identifier:
IUPAC name
2,14-diazahexacyclo[13.7.1.1⁴,⁸.0²,¹³.0¹⁹,²³.0¹²,²⁴]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one
Identifier:
IUPAC name
2,14-diazahexacyclo[13.7.1.1⁴,⁸.0²,¹³.0¹⁹,²³.0¹²,²⁴]tetracosa-1(22),4,6,8 (24),9,11,13,15,17,19(23),20-undecaen3-one
Identifier:
IUPAC name
2,14-diazahexacyclo[13.7.1.1⁴,⁸.0²,¹³.0¹⁹,²³.0¹²,²⁴]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one
Identifier:
Colour Index
Solvent Red 179
Identifier:
other: InChl
1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H AuxInfo=1/0/N:21,23,8,9,20,22,12,13,18,24,10,11,19,7,14,17,5,6,15,2,3,16,1,4,25/rA:25NCCNCCCCCCCCCCCCCCCCCCCCO/rB:;d-1;s3;s1s2;s2s4;d-2;;;d+5s8;d-6s9;s7d-8;s7d-9;s3;s14;s4;s15s16;d+14;d-15;s19;s18d-20;s19;d-22;d-17s23;d16;/rC:3.9269,-2.3869,0;2.6565,-4.774,0;5.3129,-3.234,0;5.3129,-4.774,0;2.6565,-3.234,0;3.9269,-5.4669,0;1.2705,-5.4669,0;0,-3.234,0;2.6565,-7.6998,0;1.2705,-2.3869,0;3.9269,-7.0069,0;0,-4.774,0;1.2705,-7.0069,0;6.5834,-2.3869,0;8.0078,-3.234,0;6.5834,-5.4669,0;8.0078,-4.774,0;6.5834,-.8469,0;9.2398,-2.3869,0;9.2398,-.8469,0;8.0078,0,0;10.6643,-3.234,0;10.6643,-4.774,0;9.2398,-5.4669,0;6.5449,-7.0069,0;
Identifier:
other: InChl
InChI=1S/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H
Identifier:
other: SMILES notation
O=C1N2C3=CC=CC4=CC=CC(N=C2C2=C5C(C=CC=C15)=CC=C2)=C34
Identifier:
other: SMILES notation
O=c1c2cccc3cccc(c4nc5cccc6cccc(c56)n14)c23
14H-benzo[4,5]isoquino[2,1-a]perimidin-14-one

CAS information

CAS number:
6829-22-7

Molecular and structural information

Molecular formula:
C22H12N2O
Molecular weight:
320.344
SMILES notation:
O=C1N2C(=Nc3cccc4cccc2c34)c5cccc6cccc1c56
InChl:
InChI=1/C22H12N2O/c25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22/h1-12H
Structural formula:
Chemical structure