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

C79H55N5 — CID 161070492

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

9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole (PubChem CID 161070492) has the molecular formula C79H55N5 and a molecular weight of 1074.34 g/mol. Its IUPAC name is 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 161070492
• Molecular Formula: C79H55N5
• Molecular Weight: 1074.34 g/mol
• Exact Mass: 1073.45
• IUPAC Name: 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C)c1
• InChI: InChI=1S/C79H55N5/c1-50-44-51(2)77(52(3)45-50)57-38-43-76-68(46-57)65-28-14-19-33-75(65)84(76)78-66(53-34-39-59(40-35-53)82-71-29-15-10-24-61(71)62-25-11-16-30-72(62)82)47-58(79-80-69(55-20-6-4-7-21-55)49-70(81-79)56-22-8-5-9-23-56)48-67(78)54-36-41-60(42-37-54)83-73-31-17-12-26-63(73)64-27-13-18-32-74(64)83/h4-49H,1-3H3
• InChIKey: USTPLEHJWJQICO-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.34
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole (CID 161070492) is 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole.

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

The canonical SMILES for 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole is Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C)c1.

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

The InChIKey is USTPLEHJWJQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H55N5/c1-50-44-51(2)77(52(3)45-50)57-38-43-76-68(46-57)65-28-14-19-33-75(65)84(76)78-66(53-34-39-59(40-35-53)82-71-29-15-10-24-61(71)62-25-11-16-30-72(62)82)47-58(79-80-69(55-20-6-4-7-21-55)49-70(81-79)56-22-8-5-9-23-56)48-67(78)54-36-41-60(42-37-54)83-73-31-17-12-26-63(73)64-27-13-18-32-74(64)83/h4-49H,1-3H3.

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

9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole has a molecular weight of 1074.34 g/mol, XLogP of 20.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 161070492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).