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Reference substance information

IUPAC name:
3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate, oligomerization product (isocyanurate type), n=3, blocked with hexahydro-2H-azepin-2-one

Molecular and structural information

Molecular formula:
C54 H87 N9 O9
Molecular weight:
1 006.34
SMILES notation:
4 structural isomers due to asymmetry of N=C=O functions in the monomer:
AAA: C1(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)N3CCCCCC3=O)C(=O)N(CC4(C)CC(C)(C)CC(C4)NC(=O)N5CCCCCC5=O)C(=O)N1(CC6(C)CC(C)(C)CC(C6)NC(=O)N7CCCCCC7=O)
AAB: C1(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)N3CCCCCC3=O)C(=O)N(CC4(C)CC(C)(C)CC(C4)NC(=O)N5CCCCCC5=O)C(=O)N1(C6CC(C)(C)CC(C6)(C)CNC(=O)N7CCCCCC7=O)
ABB: C1(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)N3CCCCCC3=O)C(=O)N(C4CC(C)(C)CC(C4)(C)CNC(=O)N5CCCCCC5=O)C(=O)N1(C6CC(C)(C)CC(C6)(C)CNC(=O)N7CCCCCC7=O)
BBB: C1(=O)N(C2CC(C)(C)CC(C2)(C)CNC(=O)N3CCCCCC3=O)C(=O)N(C4CC(C)(C)CC(C4)(C)CNC(=O)N5CCCCCC5=O)C(=O)N1(C6CC(C)(C)CC(C6)(C)CNC(=O)N7CCCCCC7=O)
InChl:
AAA: InChI=1S/C54H87N9O9/c1-49(2)25-37(55-43(67)58-22-16-10-13-19-40(58)64)28-52(7,31-49)34-61-46(70)62(35-53(8)29-38(26-50(3,4)32-53)56-44(68)59-23-17-11-14-20-41(59)65)48(72)63(47(61)71)36-54(9)30-39(27-51(5,6)33-54)57-45(69)60-24-18-12-15-21-42(60)66/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)
AAB: InChI=1S/C54H87N9O9/c1-49(2)25-37(56-44(68)59-23-17-11-14-20-41(59)65)27-53(8,32-49)35-61-46(70)62(36-54(9)28-38(26-50(3,4)33-54)57-45(69)60-24-18-12-15-21-42(60)66)48(72)63(47(61)71)39-29-51(5,6)31-52(7,30-39)34-55-43(67)58-22-16-10-13-19-40(58)64/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)
ABB: InChI=1S/C54H87N9O9/c1-49(2)25-37(57-45(69)60-24-18-12-15-21-42(60)66)26-54(9,33-49)36-61-46(70)62(38-27-50(3,4)31-52(7,29-38)34-55-43(67)58-22-16-10-13-19-40(58)64)48(72)63(47(61)71)39-28-51(5,6)32-53(8,30-39)35-56-44(68)59-23-17-11-14-20-41(59)65/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)
BBB: InChI=1S/C54H87N9O9/c1-49(2)25-37(28-52(7,31-49)34-55-43(67)58-22-16-10-13-19-40(58)64)61-46(70)62(38-26-50(3,4)32-53(8,29-38)35-56-44(68)59-23-17-11-14-20-41(59)65)48(72)63(47(61)71)39-27-51(5,6)33-54(9,30-39)36-57-45(69)60-24-18-12-15-21-42(60)66/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)
Structural formula:
Chemical structure