5-[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]-11,11-diphenylindeno[1,2-b]carbazole

C72H74N4 — CID 166852252

About 5-[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]-11,11-diphenylindeno[1,2-b]carbazole

5-[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]-11,11-diphenylindeno[1,2-b]carbazole (PubChem CID 166852252) has the molecular formula C72H74N4 and a molecular weight of 995.41 g/mol. Its IUPAC name is 5-[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]-11,11-diphenylindeno[1,2-b]carbazole.

Molecular Properties

• Compound Name: 5-[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]-11,11-diphenylindeno[1,2-b]carbazole
• PubChem CID: 166852252
• Molecular Formula: C72H74N4
• Molecular Weight: 995.41 g/mol
• Exact Mass: 994.59
• IUPAC Name: 5-[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]-11,11-diphenylindeno[1,2-b]carbazole
• SMILES: CC(C)CCCCC1CCC2C3CCC4CC(c5ccc(-c6nc(-c7ccccc7)nc(-n7c8ccccc8c8cc9c(cc87)-c7ccccc7C9(c7ccccc7)c7ccccc7)n6)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C72H74N4/c1-47(2)20-14-15-23-52-37-39-61-58-38-36-55-44-51(40-42-71(55,4)62(58)41-43-70(52,61)3)48-32-34-50(35-33-48)68-73-67(49-21-8-5-9-22-49)74-69(75-68)76-65-31-19-17-29-57(65)60-45-64-59(46-66(60)76)56-28-16-18-30-63(56)72(64,53-24-10-6-11-25-53)54-26-12-7-13-27-54/h5-13,16-19,21-22,24-35,45-47,51-52,55,58,61-62H,14-15,20,23,36-44H2,1-4H3
• InChIKey: APBONSIJQRVQSD-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.41
LogP ≤ 5	18.62
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-[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]-11,11-diphenylindeno[1,2-b]carbazole?

The IUPAC name of 5-[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]-11,11-diphenylindeno[1,2-b]carbazole (CID 166852252) is 5-[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]-11,11-diphenylindeno[1,2-b]carbazole.

What is the SMILES notation for 5-[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]-11,11-diphenylindeno[1,2-b]carbazole?

The canonical SMILES for 5-[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]-11,11-diphenylindeno[1,2-b]carbazole is CC(C)CCCCC1CCC2C3CCC4CC(c5ccc(-c6nc(-c7ccccc7)nc(-n7c8ccccc8c8cc9c(cc87)-c7ccccc7C9(c7ccccc7)c7ccccc7)n6)cc5)CCC4(C)C3CCC12C.

What is the InChIKey of 5-[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]-11,11-diphenylindeno[1,2-b]carbazole?

The InChIKey is APBONSIJQRVQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74N4/c1-47(2)20-14-15-23-52-37-39-61-58-38-36-55-44-51(40-42-71(55,4)62(58)41-43-70(52,61)3)48-32-34-50(35-33-48)68-73-67(49-21-8-5-9-22-49)74-69(75-68)76-65-31-19-17-29-57(65)60-45-64-59(46-66(60)76)56-28-16-18-30-63(56)72(64,53-24-10-6-11-25-53)54-26-12-7-13-27-54/h5-13,16-19,21-22,24-35,45-47,51-52,55,58,61-62H,14-15,20,23,36-44H2,1-4H3.

What are the key properties of 5-[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]-11,11-diphenylindeno[1,2-b]carbazole?

5-[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]-11,11-diphenylindeno[1,2-b]carbazole has a molecular weight of 995.41 g/mol, XLogP of 18.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-11,11-diphenylindeno[1,2-b]carbazole is sourced from PubChem (CID 166852252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).