6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole

C67H46N4 — CID 163941153

About 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole

6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole (PubChem CID 163941153) has the molecular formula C67H46N4 and a molecular weight of 907.13 g/mol. Its IUPAC name is 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole.

Molecular Properties

• Compound Name: 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole
• PubChem CID: 163941153
• Molecular Formula: C67H46N4
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.37
• IUPAC Name: 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole
• SMILES: Cn1c2ccc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)cc2c2ccc(-c3cccc4c3c3ccccc3n4-c3cccc(-n4c5c(c6ccccc64)C=CCC5)c3)cc21
• InChI: InChI=1S/C67H46N4/c1-68-59-37-35-46(44-17-12-16-43(38-44)45-18-13-19-48(39-45)69-60-28-7-2-22-52(60)53-23-3-8-29-61(53)69)40-58(59)56-36-34-47(41-66(56)68)51-27-15-33-65-67(51)57-26-6-11-32-64(57)71(65)50-21-14-20-49(42-50)70-62-30-9-4-24-54(62)55-25-5-10-31-63(55)70/h2-9,11-30,32-42H,10,31H2,1H3
• InChIKey: RRBMZWKVTYHHNO-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole?

The IUPAC name of 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole (CID 163941153) is 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole.

What is the SMILES notation for 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole?

The canonical SMILES for 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole is Cn1c2ccc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)cc2c2ccc(-c3cccc4c3c3ccccc3n4-c3cccc(-n4c5c(c6ccccc64)C=CCC5)c3)cc21.

What is the InChIKey of 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole?

The InChIKey is RRBMZWKVTYHHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N4/c1-68-59-37-35-46(44-17-12-16-43(38-44)45-18-13-19-48(39-45)69-60-28-7-2-22-52(60)53-23-3-8-29-61(53)69)40-58(59)56-36-34-47(41-66(56)68)51-27-15-33-65-67(51)57-26-6-11-32-64(57)71(65)50-21-14-20-49(42-50)70-62-30-9-4-24-54(62)55-25-5-10-31-63(55)70/h2-9,11-30,32-42H,10,31H2,1H3.

What are the key properties of 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole?

6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole has a molecular weight of 907.13 g/mol, XLogP of 17.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole is sourced from PubChem (CID 163941153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).