12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C73H74N4 — CID 135258950

About 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 135258950) has the molecular formula C73H74N4 and a molecular weight of 1007.42 g/mol. Its IUPAC name is 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

• Compound Name: 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• PubChem CID: 135258950
• Molecular Formula: C73H74N4
• Molecular Weight: 1007.42 g/mol
• Exact Mass: 1006.59
• IUPAC Name: 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-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(-n7c8ccccc8c8ccc9c(c87)-c7ccccc7C97c8ccccc8-c8ccccc87)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C73H74N4/c1-45(2)18-17-19-46(3)58-38-39-59-56-35-34-51-44-50(40-42-71(51,4)60(56)41-43-72(58,59)5)47-30-32-49(33-31-47)69-74-68(48-20-7-6-8-21-48)75-70(76-69)77-65-29-16-12-24-54(65)55-36-37-64-66(67(55)77)57-25-11-15-28-63(57)73(64)61-26-13-9-22-52(61)53-23-10-14-27-62(53)73/h6-16,20-33,36-37,45-46,50-51,56,58-60H,17-19,34-35,38-44H2,1-5H3/t46-,50?,51+,56+,58-,59+,60+,71+,72-/m1/s1
• InChIKey: CKMMTOKTSFFPTC-JCIMYJINSA-N
• XLogP: 18.85
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.42
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The IUPAC name of 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 135258950) is 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

What is the SMILES notation for 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The canonical SMILES for 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-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(-n7c8ccccc8c8ccc9c(c87)-c7ccccc7C97c8ccccc8-c8ccccc87)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The InChIKey is CKMMTOKTSFFPTC-JCIMYJINSA-N. The full InChI is InChI=1S/C73H74N4/c1-45(2)18-17-19-46(3)58-38-39-59-56-35-34-51-44-50(40-42-71(51,4)60(56)41-43-72(58,59)5)47-30-32-49(33-31-47)69-74-68(48-20-7-6-8-21-48)75-70(76-69)77-65-29-16-12-24-54(65)55-36-37-64-66(67(55)77)57-25-11-15-28-63(57)73(64)61-26-13-9-22-52(61)53-23-10-14-27-62(53)73/h6-16,20-33,36-37,45-46,50-51,56,58-60H,17-19,34-35,38-44H2,1-5H3/t46-,50?,51+,56+,58-,59+,60+,71+,72-/m1/s1.

What are the key properties of 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 1007.42 g/mol, XLogP of 18.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12'-[4-[4-[(5S,8R,9S,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]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 135258950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).