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

C64H45N5 — CID 137420844

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

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole (PubChem CID 137420844) has the molecular formula C64H45N5 and a molecular weight of 884.10 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
• PubChem CID: 137420844
• Molecular Formula: C64H45N5
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.37
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
• SMILES: Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C64H45N5/c1-42-17-15-27-48(35-42)50-29-32-60-53(37-50)54-38-51(49-28-16-18-43(2)36-49)30-33-61(54)69(60)62-34-31-52(59-41-56(44-19-7-3-8-20-44)65-63(66-59)47-25-13-6-14-26-47)39-55(62)64-67-57(45-21-9-4-10-22-45)40-58(68-64)46-23-11-5-12-24-46/h3-41H,1-2H3
• InChIKey: BKIISSGAUGOVRK-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	16.32
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]-3,6-bis(3-methylphenyl)carbazole?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole (CID 137420844) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole.

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

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole is Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

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

The InChIKey is BKIISSGAUGOVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N5/c1-42-17-15-27-48(35-42)50-29-32-60-53(37-50)54-38-51(49-28-16-18-43(2)36-49)30-33-61(54)69(60)62-34-31-52(59-41-56(44-19-7-3-8-20-44)65-63(66-59)47-25-13-6-14-26-47)39-55(62)64-67-57(45-21-9-4-10-22-45)40-58(68-64)46-23-11-5-12-24-46/h3-41H,1-2H3.

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

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole has a molecular weight of 884.10 g/mol, XLogP of 16.32, 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]-3,6-bis(3-methylphenyl)carbazole is sourced from PubChem (CID 137420844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).