2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole

C94H63NS — CID 166929268

About 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole

2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole (PubChem CID 166929268) has the molecular formula C94H63NS and a molecular weight of 1238.61 g/mol. Its IUPAC name is 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
• PubChem CID: 166929268
• Molecular Formula: C94H63NS
• Molecular Weight: 1238.61 g/mol
• Exact Mass: 1237.47
• IUPAC Name: 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
• SMILES: C=C/C=C\c1c(C)c2ccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c7ccc(-c8cccc(-c9ccc%10c(c9)c9cc%11c(cc9n%10-c9ccccc9)C(C)(C)c9ccccc9-%11)c8)cc7c7ccccc7c6c5)cc34)cc2c2ccccc12
• InChI: InChI=1S/C94H63NS/c1-5-6-27-69-57(2)70-44-42-66(52-81(70)73-29-14-13-28-72(69)73)71-33-20-34-79-87-54-67(53-80(93(87)96-92(71)79)60-38-36-59(37-39-60)58-21-9-7-10-22-58)65-41-46-77-76-45-40-63(49-82(76)74-30-15-16-31-75(74)83(77)50-65)61-23-19-24-62(48-61)64-43-47-90-85(51-64)86-55-84-78-32-17-18-35-88(78)94(3,4)89(84)56-91(86)95(90)68-25-11-8-12-26-68/h5-56H,1H2,2-4H3/b27-6-
• InChIKey: QOQHCOHOONRPBB-UYOSMMAWSA-N
• XLogP: 26.73
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.61
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?

The IUPAC name of 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole (CID 166929268) is 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole.

What is the SMILES notation for 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?

The canonical SMILES for 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole is C=C/C=C\c1c(C)c2ccc(-c3cccc4c3sc3c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c7ccc(-c8cccc(-c9ccc%10c(c9)c9cc%11c(cc9n%10-c9ccccc9)C(C)(C)c9ccccc9-%11)c8)cc7c7ccccc7c6c5)cc34)cc2c2ccccc12.

What is the InChIKey of 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?

The InChIKey is QOQHCOHOONRPBB-UYOSMMAWSA-N. The full InChI is InChI=1S/C94H63NS/c1-5-6-27-69-57(2)70-44-42-66(52-81(70)73-29-14-13-28-72(69)73)71-33-20-34-79-87-54-67(53-80(93(87)96-92(71)79)60-38-36-59(37-39-60)58-21-9-7-10-22-58)65-41-46-77-76-45-40-63(49-82(76)74-30-15-16-31-75(74)83(77)50-65)61-23-19-24-62(48-61)64-43-47-90-85(51-64)86-55-84-78-32-17-18-35-88(78)94(3,4)89(84)56-91(86)95(90)68-25-11-8-12-26-68/h5-56H,1H2,2-4H3/b27-6-.

What are the key properties of 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole?

2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole has a molecular weight of 1238.61 g/mol, XLogP of 26.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[6-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-3-yl]-4-(4-phenylphenyl)dibenzothiophen-2-yl]triphenylen-2-yl]phenyl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole is sourced from PubChem (CID 166929268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).