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Reference substances

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IUPAC name:
1-[(5-{3-[(5-{3-[(5-{3-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4-dioxo-1,3-diazetidin-1-yl}-1,3,3-trimethylcyclohexyl)methyl]-2,4-dioxo-1,3-diazetidin-1-yl}-1,3,3-trimethylcyclohexyl)methyl]-2,4-dioxo-1,3-diazetidin-1-yl}-1,3,3-trimethylcyclohexyl)methyl]-3-[3-({3-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4-dioxo-1,3-diazetidin-1-yl}methyl)-3,5,5-trimethylcyclohexyl]-1,3-diazetidine-2,4-dione

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Synonyms
Names:
Isophorone diisocyanate, oligomerization product, uretdione type, n = 6

Molecular and structural information

Molecular formula:
C72H108N12O12
Molecular weight:
1 333.74
SMILES notation:
O=C=NC1CC(C)(C)CC(C)(C1)CN2C(=O)N(C2=O)CC3(C)CC(C)(C)CC(C3)N4C(=O)N(C4=O)CC5(C)CC(C)(C)CC(C5)N6C(=O)N(C6=O)CC7(C)CC(C)(C)CC(C7)N8C(=O)N(C8=O)CC9(C)CC(C)(C)CC(C9)N1C(=O)N(C1=O)CC2(C)CC(C)(C)CC(C2)N=C=O
InChl:
InChI=1S/C72H108N12O12/c1-61(2)19-45(73-43-85)21-67(13,31-61)37-75-51(87)76(52(75)88)39-69(15)27-47(23-63(5,6)33-69)82-55(91)78(56(82)92)41-71(17)29-49(25-65(9,10)35-71)84-59(95)80(60(84)96)42-72(18)30-50(26-66(11,12)36-72)83-57(93)79(58(83)94)40-70(16)28-48(24-64(7,8)34-70)81-53(89)77(54(81)90)38-68(14)22-46(74-44-86)20-62(3,4)32-68/h45-50H,19-42H2,1-18H3
Structural formula:
Chemical structure

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