3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C62H99N4- — CID 163812110

About 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 163812110) has the molecular formula C62H99N4- and a molecular weight of 900.50 g/mol. Its IUPAC name is 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

• Compound Name: 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• PubChem CID: 163812110
• Molecular Formula: C62H99N4-
• Molecular Weight: 900.50 g/mol
• Exact Mass: 899.79
• IUPAC Name: 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• SMILES: C1=CC2[N-]C(C3CCC(N4C5CCCCC5C5CC(C6CCC(C7CCC8C(C7)C7CCCCC7N8C7CCC(C8CCCCC8)CC7)CC6)CCC54)CC3)NC(C3CCCCC3)C2C=C1
• InChI: InChI=1S/C62H99N4/c1-3-13-41(14-4-1)42-27-33-49(34-28-42)65-57-21-11-8-17-51(57)54-39-47(31-37-59(54)65)43-23-25-44(26-24-43)48-32-38-60-55(40-48)52-18-9-12-22-58(52)66(60)50-35-29-46(30-36-50)62-63-56-20-10-7-19-53(56)61(64-62)45-15-5-2-6-16-45/h7,10,19-20,41-62,64H,1-6,8-9,11-18,21-40H2/q-1
• InChIKey: NOELCXZIIMOVJU-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 32.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.50
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The IUPAC name of 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 163812110) is 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

What is the SMILES notation for 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The canonical SMILES for 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1=CC2[N-]C(C3CCC(N4C5CCCCC5C5CC(C6CCC(C7CCC8C(C7)C7CCCCC7N8C7CCC(C8CCCCC8)CC7)CC6)CCC54)CC3)NC(C3CCCCC3)C2C=C1.

What is the InChIKey of 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The InChIKey is NOELCXZIIMOVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H99N4/c1-3-13-41(14-4-1)42-27-33-49(34-28-42)65-57-21-11-8-17-51(57)54-39-47(31-37-59(54)65)43-23-25-44(26-24-43)48-32-38-60-55(40-48)52-18-9-12-22-58(52)66(60)50-35-29-46(30-36-50)62-63-56-20-10-7-19-53(56)61(64-62)45-15-5-2-6-16-45/h7,10,19-20,41-62,64H,1-6,8-9,11-18,21-40H2/q-1.

What are the key properties of 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 900.50 g/mol, XLogP of 15.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9-[4-(4-cyclohexyl-3,4,4a,8a-tetrahydro-2H-quinazolin-1-id-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 163812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).