9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole

C54H44N2 — CID 170077634

About 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole

9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole (PubChem CID 170077634) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole
• PubChem CID: 170077634
• Molecular Formula: C54H44N2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.35
• IUPAC Name: 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole
• SMILES: C1=C(c2ccc(-c3ccccc3)cc2)CCCC1n1c2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc31)CCCC2
• InChI: InChI=1S/C54H44N2/c1-3-13-37(14-4-1)39-25-27-40(28-26-39)42-18-12-20-46(34-42)56-52-24-10-8-22-48(52)50-36-44(30-32-54(50)56)43-29-31-53-49(35-43)47-21-7-9-23-51(47)55(53)45-19-11-17-41(33-45)38-15-5-2-6-16-38/h1-7,9,11,13-17,19,21,23,25-36,46H,8,10,12,18,20,22,24H2
• InChIKey: QIJQGJAQTZUFAI-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole?

The IUPAC name of 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole (CID 170077634) is 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole.

What is the SMILES notation for 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole?

The canonical SMILES for 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole is C1=C(c2ccc(-c3ccccc3)cc2)CCCC1n1c2c(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc31)CCCC2.

What is the InChIKey of 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole?

The InChIKey is QIJQGJAQTZUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2/c1-3-13-37(14-4-1)39-25-27-40(28-26-39)42-18-12-20-46(34-42)56-52-24-10-8-22-48(52)50-36-44(30-32-54(50)56)43-29-31-53-49(35-43)47-21-7-9-23-51(47)55(53)45-19-11-17-41(33-45)38-15-5-2-6-16-38/h1-7,9,11,13-17,19,21,23,25-36,46H,8,10,12,18,20,22,24H2.

What are the key properties of 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole?

9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole has a molecular weight of 720.96 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-phenylphenyl)-3-[9-[3-(4-phenylphenyl)cyclohex-2-en-1-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole is sourced from PubChem (CID 170077634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).