5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole

C54H91N5 — CID 140888885

About 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole

5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole (PubChem CID 140888885) has the molecular formula C54H91N5 and a molecular weight of 810.36 g/mol. Its IUPAC name is 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole
• PubChem CID: 140888885
• Molecular Formula: C54H91N5
• Molecular Weight: 810.36 g/mol
• Exact Mass: 809.73
• IUPAC Name: 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole
• SMILES: CC1(C)C2CCCCC2C2CC3C4CCCCC4N(C4CCC5C(C4)C4CCCCC4N5C4CCC(C5NC(C6CCCCC6)NC(C6CCCCC6)N5)CC4)C3CC21
• InChI: InChI=1S/C54H91N5/c1-54(2)45-22-12-9-19-39(45)42-32-44-41-21-11-14-24-48(41)59(50(44)33-46(42)54)38-29-30-49-43(31-38)40-20-10-13-23-47(40)58(49)37-27-25-36(26-28-37)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h34-53,55-57H,3-33H2,1-2H3
• InChIKey: ZKZKWFWKHAIQFO-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 42.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.36
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole?

The IUPAC name of 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole (CID 140888885) is 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole?

The canonical SMILES for 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole is CC1(C)C2CCCCC2C2CC3C4CCCCC4N(C4CCC5C(C4)C4CCCCC4N5C4CCC(C5NC(C6CCCCC6)NC(C6CCCCC6)N5)CC4)C3CC21.

What is the InChIKey of 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole?

The InChIKey is ZKZKWFWKHAIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H91N5/c1-54(2)45-22-12-9-19-39(45)42-32-44-41-21-11-14-24-48(41)59(50(44)33-46(42)54)38-29-30-49-43(31-38)40-20-10-13-23-47(40)58(49)37-27-25-36(26-28-37)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h34-53,55-57H,3-33H2,1-2H3.

What are the key properties of 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole?

5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole has a molecular weight of 810.36 g/mol, XLogP of 11.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-7,7-dimethyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindeno[2,1-b]carbazole is sourced from PubChem (CID 140888885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).