9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole

C70H54N4 — CID 155462612

About 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole

9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole (PubChem CID 155462612) has the molecular formula C70H54N4 and a molecular weight of 951.23 g/mol. Its IUPAC name is 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 155462612
• Molecular Formula: C70H54N4
• Molecular Weight: 951.23 g/mol
• Exact Mass: 950.43
• IUPAC Name: 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C)c1
• InChI: InChI=1S/C70H54N4/c1-43-35-45(3)68(46(4)36-43)51-30-33-65-58(39-51)59-40-52(69-47(5)37-44(2)38-48(69)6)31-34-66(59)74(65)67-41-53(70-71-60(49-19-9-7-10-20-49)42-61(72-70)50-21-11-8-12-22-50)29-32-57(67)56-25-15-18-28-64(56)73-62-26-16-13-23-54(62)55-24-14-17-27-63(55)73/h7-42H,1-6H3
• InChIKey: HCSKHAVFZHEFPP-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.23
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

The IUPAC name of 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole (CID 155462612) is 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole.

What is the SMILES notation for 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

The canonical SMILES for 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C)c1.

What is the InChIKey of 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

The InChIKey is HCSKHAVFZHEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N4/c1-43-35-45(3)68(46(4)36-43)51-30-33-65-58(39-51)59-40-52(69-47(5)37-44(2)38-48(69)6)31-34-66(59)74(65)67-41-53(70-71-60(49-19-9-7-10-20-49)42-61(72-70)50-21-11-8-12-22-50)29-32-57(67)56-25-15-18-28-64(56)73-62-26-16-13-23-54(62)55-24-14-17-27-63(55)73/h7-42H,1-6H3.

What are the key properties of 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole?

9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole has a molecular weight of 951.23 g/mol, XLogP of 18.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 155462612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).