11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole

C64H70N4 — CID 135259057

About 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole

11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole (PubChem CID 135259057) has the molecular formula C64H70N4 and a molecular weight of 895.29 g/mol. Its IUPAC name is 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole
• PubChem CID: 135259057
• Molecular Formula: C64H70N4
• Molecular Weight: 895.29 g/mol
• Exact Mass: 894.56
• IUPAC Name: 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-n8c9ccccc9c9ccc%10ccccc%10c98)c7)n6)cc5)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C64H70N4/c1-41(2)15-13-16-42(3)55-33-34-56-54-32-30-49-39-47(35-37-63(49,4)57(54)36-38-64(55,56)5)43-25-27-46(28-26-43)61-65-60(45-18-7-6-8-19-45)66-62(67-61)48-20-14-21-50(40-48)68-58-24-12-11-23-52(58)53-31-29-44-17-9-10-22-51(44)59(53)68/h6-12,14,17-29,31,40-42,47,49,54-57H,13,15-16,30,32-39H2,1-5H3/t42-,47?,49+,54+,55-,56+,57?,63+,64-/m1/s1
• InChIKey: BJRUECPBUSJYRR-UCHCBJHNSA-N
• XLogP: 17.33
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.29
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole?

The IUPAC name of 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole (CID 135259057) is 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole.

What is the SMILES notation for 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole?

The canonical SMILES for 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(-c6nc(-c7ccccc7)nc(-c7cccc(-n8c9ccccc9c9ccc%10ccccc%10c98)c7)n6)cc5)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole?

The InChIKey is BJRUECPBUSJYRR-UCHCBJHNSA-N. The full InChI is InChI=1S/C64H70N4/c1-41(2)15-13-16-42(3)55-33-34-56-54-32-30-49-39-47(35-37-63(49,4)57(54)36-38-64(55,56)5)43-25-27-46(28-26-43)61-65-60(45-18-7-6-8-19-45)66-62(67-61)48-20-14-21-50(40-48)68-58-24-12-11-23-52(58)53-31-29-44-17-9-10-22-51(44)59(53)68/h6-12,14,17-29,31,40-42,47,49,54-57H,13,15-16,30,32-39H2,1-5H3/t42-,47?,49+,54+,55-,56+,57?,63+,64-/m1/s1.

What are the key properties of 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole?

11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole has a molecular weight of 895.29 g/mol, XLogP of 17.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-[4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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]benzo[a]carbazole is sourced from PubChem (CID 135259057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).