9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole

C86H58N2 — CID 89046059

About 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole

9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole (PubChem CID 89046059) has the molecular formula C86H58N2 and a molecular weight of 1119.42 g/mol. Its IUPAC name is 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole
• PubChem CID: 89046059
• Molecular Formula: C86H58N2
• Molecular Weight: 1119.42 g/mol
• Exact Mass: 1118.46
• IUPAC Name: 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole
• SMILES: C1=CC(c2ccccc2)Cc2c1n(-c1cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(-c6cccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)c6)cc5c4c3)c1)c1ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C86H58N2/c1-7-21-57(22-8-1)65-37-43-83-79(49-65)80-50-66(58-23-9-2-10-24-58)38-44-84(80)87(83)71-35-19-33-63(47-71)69-53-75(61-29-15-5-16-30-61)73-41-42-74-76(62-31-17-6-18-32-62)54-70(56-78(74)77(73)55-69)64-34-20-36-72(48-64)88-85-45-39-67(59-25-11-3-12-26-59)51-81(85)82-52-68(40-46-86(82)88)60-27-13-4-14-28-60/h1-51,53-56,68H,52H2
• InChIKey: OTRXMQHOJYDOMP-UHFFFAOYSA-N
• XLogP: 23.06
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.42
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole (CID 89046059) is 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole is C1=CC(c2ccccc2)Cc2c1n(-c1cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(-c6cccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)c6)cc5c4c3)c1)c1ccc(-c3ccccc3)cc21.

What is the InChIKey of 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole?

The InChIKey is OTRXMQHOJYDOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N2/c1-7-21-57(22-8-1)65-37-43-83-79(49-65)80-50-66(58-23-9-2-10-24-58)38-44-84(80)87(83)71-35-19-33-63(47-71)69-53-75(61-29-15-5-16-30-61)73-41-42-74-76(62-31-17-6-18-32-62)54-70(56-78(74)77(73)55-69)64-34-20-36-72(48-64)88-85-45-39-67(59-25-11-3-12-26-59)51-81(85)82-52-68(40-46-86(82)88)60-27-13-4-14-28-60/h1-51,53-56,68H,52H2.

What are the key properties of 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole?

9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole has a molecular weight of 1119.42 g/mol, XLogP of 23.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[6-[3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)phenyl]-1,8-diphenylphenanthren-3-yl]phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 89046059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).