9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole

C68H53N5 — CID 137420813

About 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole (PubChem CID 137420813) has the molecular formula C68H53N5 and a molecular weight of 940.21 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole
• PubChem CID: 137420813
• Molecular Formula: C68H53N5
• Molecular Weight: 940.21 g/mol
• Exact Mass: 939.43
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole
• SMILES: Cc1cc(C)c(-c2ccc3c4ccc(-c5c(C)cc(C)cc5C)cc4n(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)c(C)c1
• InChI: InChI=1S/C68H53N5/c1-42-33-44(3)65(45(4)34-42)53-27-30-55-56-31-28-54(66-46(5)35-43(2)36-47(66)6)39-64(56)73(63(55)38-53)62-32-29-52(61-41-58(48-19-11-7-12-20-48)69-67(70-61)51-25-17-10-18-26-51)37-57(62)68-71-59(49-21-13-8-14-22-49)40-60(72-68)50-23-15-9-16-24-50/h7-41H,1-6H3
• InChIKey: XRLLZVIZJFNUMS-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.21
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole (CID 137420813) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole.

What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole?

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole is Cc1cc(C)c(-c2ccc3c4ccc(-c5c(C)cc(C)cc5C)cc4n(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)c(C)c1.

What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole?

The InChIKey is XRLLZVIZJFNUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53N5/c1-42-33-44(3)65(45(4)34-42)53-27-30-55-56-31-28-54(66-46(5)35-43(2)36-47(66)6)39-64(56)73(63(55)38-53)62-32-29-52(61-41-58(48-19-11-7-12-20-48)69-67(70-61)51-25-17-10-18-26-51)37-57(62)68-71-59(49-21-13-8-14-22-49)40-60(72-68)50-23-15-9-16-24-50/h7-41H,1-6H3.

What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole?

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole has a molecular weight of 940.21 g/mol, XLogP of 17.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole is sourced from PubChem (CID 137420813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).