9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole

C₆₆H₅₀N₂ — CID 154974976

About 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole

9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole (PubChem CID 154974976) has the molecular formula C₆₆H₅₀N₂ and a molecular weight of 871.14 g/mol. Its IUPAC name is 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole
• PubChem CID: 154974976
• Molecular Formula: C₆₆H₅₀N₂
• Molecular Weight: 871.14 g/mol
• Exact Mass: 870.40
• IUPAC Name: 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole
• SMILES: C1=CC(c2cccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cccc(-c7cccc(C8=CCCC=C8)c7)c6)cc5)cc4)c23)C2C(=C1)N(c1cccc(-c3ccccc3)c1)C1C=CC=CC21
• InChI: InChI=1S/C66H50N2/c1-3-16-45(17-4-1)50-20-11-22-52(42-50)53-23-12-21-51(43-53)49-36-34-47(35-37-49)48-38-40-55(41-39-48)68-62-31-9-7-26-57(62)59-29-14-30-60(66(59)68)58-28-15-33-64-65(58)61-27-8-10-32-63(61)67(64)56-25-13-24-54(44-56)46-18-5-2-6-19-46/h2-3,5-44,58,61,63,65H,1,4H2
• InChIKey: IYDFWGDFBGFVTJ-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.14
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole?

The IUPAC name of 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole (CID 154974976) is 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole.

What is the SMILES notation for 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole?

The canonical SMILES for 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole is C1=CC(c2cccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cccc(-c7cccc(C8=CCCC=C8)c7)c6)cc5)cc4)c23)C2C(=C1)N(c1cccc(-c3ccccc3)c1)C1C=CC=CC21.

What is the InChIKey of 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole?

The InChIKey is IYDFWGDFBGFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2/c1-3-16-45(17-4-1)50-20-11-22-52(42-50)53-23-12-21-51(43-53)49-36-34-47(35-37-49)48-38-40-55(41-39-48)68-62-31-9-7-26-57(62)59-29-14-30-60(66(59)68)58-28-15-33-64-65(58)61-27-8-10-32-63(61)67(64)56-25-13-24-54(44-56)46-18-5-2-6-19-46/h2-3,5-44,58,61,63,65H,1,4H2.

What are the key properties of 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole?

9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole has a molecular weight of 871.14 g/mol, XLogP of 16.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole is sourced from PubChem (CID 154974976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154974976 — identifiers, structure, computed properties (public domain)

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