2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C75H125N7 — CID 153488855

About 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 153488855) has the molecular formula C75H125N7 and a molecular weight of 1124.87 g/mol. Its IUPAC name is 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

• Compound Name: 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• PubChem CID: 153488855
• Molecular Formula: C75H125N7
• Molecular Weight: 1124.87 g/mol
• Exact Mass: 1124.00
• IUPAC Name: 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• SMILES: C1CCC(C2NC(C3CCCCC3)NC(C3CCC(C4C5C(C6CCCCC6N5C5CCCCC5)C(N5C6CCCCC6C6CCCCC65)C(N5C6CCCCC6C6CCCCC65)C4N4C5CCCCC5C5CCCCC54)CC3)N2)CC1
• InChI: InChI=1S/C75H125N7/c1-4-24-49(25-5-1)73-76-74(50-26-6-2-7-27-50)78-75(77-73)51-46-44-48(45-47-51)67-69-68(59-36-16-23-43-66(59)79(69)52-28-8-3-9-29-52)71(81-62-39-19-12-32-55(62)56-33-13-20-40-63(56)81)72(82-64-41-21-14-34-57(64)58-35-15-22-42-65(58)82)70(67)80-60-37-17-10-30-53(60)54-31-11-18-38-61(54)80/h48-78H,1-47H2
• InChIKey: NCMJLLRUTAHTGW-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 49.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.87
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The IUPAC name of 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 153488855) is 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

What is the SMILES notation for 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The canonical SMILES for 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(C2NC(C3CCCCC3)NC(C3CCC(C4C5C(C6CCCCC6N5C5CCCCC5)C(N5C6CCCCC6C6CCCCC65)C(N5C6CCCCC6C6CCCCC65)C4N4C5CCCCC5C5CCCCC54)CC3)N2)CC1.

What is the InChIKey of 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The InChIKey is NCMJLLRUTAHTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H125N7/c1-4-24-49(25-5-1)73-76-74(50-26-6-2-7-27-50)78-75(77-73)51-46-44-48(45-47-51)67-69-68(59-36-16-23-43-66(59)79(69)52-28-8-3-9-29-52)71(81-62-39-19-12-32-55(62)56-33-13-20-40-63(56)81)72(82-64-41-21-14-34-57(64)58-35-15-22-42-65(58)82)70(67)80-60-37-17-10-30-53(60)54-31-11-18-38-61(54)80/h48-78H,1-47H2.

What are the key properties of 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 1124.87 g/mol, XLogP of 15.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 153488855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).