5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C68H74N4 — CID 166852239

About 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 166852239) has the molecular formula C68H74N4 and a molecular weight of 947.37 g/mol. Its IUPAC name is 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 166852239
• Molecular Formula: C68H74N4
• Molecular Weight: 947.37 g/mol
• Exact Mass: 946.59
• IUPAC Name: 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC(C)CCCCC1CCC2C3CCC4CC(c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-n8c9ccccc9c9cc%10c(cc98)C(C)(C)c8ccccc8-%10)c7)n6)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C68H74N4/c1-43(2)17-10-11-21-49-32-34-58-54-33-31-50-39-47(35-37-68(50,6)59(54)36-38-67(49,58)5)44-27-29-46(30-28-44)64-69-63(45-18-8-7-9-19-45)70-65(71-64)48-20-16-22-51(40-48)72-61-26-15-13-24-53(61)56-41-55-52-23-12-14-25-57(52)66(3,4)60(55)42-62(56)72/h7-9,12-16,18-20,22-30,40-43,47,49-50,54,58-59H,10-11,17,21,31-39H2,1-6H3
• InChIKey: NQUKRALFRNBLGZ-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.37
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 166852239) is 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC(C)CCCCC1CCC2C3CCC4CC(c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-n8c9ccccc9c9cc%10c(cc98)C(C)(C)c8ccccc8-%10)c7)n6)cc5)CCC4(C)C3CCC12C.

What is the InChIKey of 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is NQUKRALFRNBLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74N4/c1-43(2)17-10-11-21-49-32-34-58-54-33-31-50-39-47(35-37-68(50,6)59(54)36-38-67(49,58)5)44-27-29-46(30-28-44)64-69-63(45-18-8-7-9-19-45)70-65(71-64)48-20-16-22-51(40-48)72-61-26-15-13-24-53(61)56-41-55-52-23-12-14-25-57(52)66(3,4)60(55)42-62(56)72/h7-9,12-16,18-20,22-30,40-43,47,49-50,54,58-59H,10-11,17,21,31-39H2,1-6H3.

What are the key properties of 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 947.37 g/mol, XLogP of 18.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 166852239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).