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Reference substance information

IUPAC name:
1,3,5,8,10,13,15,18,20,22,24,26,28,30,32,34,36,38,40,43,45,48,50,53,55,57,59,61,63,65,68,70-dotriacontaazapentacosacyclo[32.32.5.1³,⁷⁰.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.1³²,³⁵.1³⁶,⁶⁸.1⁴⁰,⁴³.1⁴⁵,⁴⁸.1⁵⁰,⁵³.0²,⁶⁹.0⁶,⁶⁵.0⁷,⁶³.0¹¹,⁶¹.0¹²,⁵⁹.0¹⁶,⁵⁷.0¹⁷,⁵⁵.0²⁰,⁵².0²²,⁵¹.0²⁴,⁴⁷.0²⁶,⁴⁶.0²⁸,⁴².0³⁰,⁴¹.0³⁸,⁷⁷]octacontane-21,25,29,33,37,56,60,64,67,72,74,75,76,78,79,80-hexadecone
Synonyms
Names:
Identifier:
PubChem
CB[8]

CAS information

CAS number:
259886-51-6

Molecular and structural information

Molecular formula:
C48H48N32O16 . xH2O
Molecular weight:
ca. 1 329.1
SMILES notation:
C1N2C(=O)N3[C@@H]4[C@H]2N5C(=O)N4CN6C(=O)N7CN8[C@H]9N(C(=O)N2[C@H]9N(C8=O)CN4C(=O)N8CN9[C@H]%10N(C(=O)N%11[C@H]%10N(C9=O)CN9C(=O)N%10CN%12[C@H]%13N(C(=O)N%14[C@H]%13N(C%12=O)CN%12C(=O)N(C5)[C@H]5[C@@H]%12N(C%14)C(=O)N51)CN1[C@@H]%10[C@@H]9N(C1=O)C%11)CN1[C@@H]8[C@@H]4N(C1=O)C2)CN1[C@@H]7[C@@H]6N(C1=O)C3
InChl:
1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
Structural formula:
Chemical structure