9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole

C86H63N5 — CID 161244433

About 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole

9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole (PubChem CID 161244433) has the molecular formula C86H63N5 and a molecular weight of 1166.49 g/mol. Its IUPAC name is 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
• PubChem CID: 161244433
• Molecular Formula: C86H63N5
• Molecular Weight: 1166.49 g/mol
• Exact Mass: 1165.51
• IUPAC Name: 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2c(-c3ccccc3-n3c4ccccc4c4ccccc43)cc(-c3nc(C4=CCCC=C4)cc(-c4ccccc4)n3)cc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C)c1
• InChI: InChI=1S/C86H63N5/c1-54-39-43-63(56(3)47-54)60-41-45-83-71(49-60)72-50-61(64-44-40-55(2)48-57(64)4)42-46-84(72)91(83)85-73(69-31-15-21-37-81(69)89-77-33-17-11-27-65(77)66-28-12-18-34-78(66)89)51-62(86-87-75(58-23-7-5-8-24-58)53-76(88-86)59-25-9-6-10-26-59)52-74(85)70-32-16-22-38-82(70)90-79-35-19-13-29-67(79)68-30-14-20-36-80(68)90/h5,7-9,11-53H,6,10H2,1-4H3
• InChIKey: AHHOLHVCLDVHOY-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.49
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole?

The IUPAC name of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole (CID 161244433) is 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole.

What is the SMILES notation for 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole?

The canonical SMILES for 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2c(-c3ccccc3-n3c4ccccc4c4ccccc43)cc(-c3nc(C4=CCCC=C4)cc(-c4ccccc4)n3)cc2-c2ccccc2-n2c3ccccc3c3ccccc32)c(C)c1.

What is the InChIKey of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole?

The InChIKey is AHHOLHVCLDVHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H63N5/c1-54-39-43-63(56(3)47-54)60-41-45-83-71(49-60)72-50-61(64-44-40-55(2)48-57(64)4)42-46-84(72)91(83)85-73(69-31-15-21-37-81(69)89-77-33-17-11-27-65(77)66-28-12-18-34-78(66)89)51-62(86-87-75(58-23-7-5-8-24-58)53-76(88-86)59-25-9-6-10-26-59)52-74(85)70-32-16-22-38-82(70)90-79-35-19-13-29-67(79)68-30-14-20-36-80(68)90/h5,7-9,11-53H,6,10H2,1-4H3.

What are the key properties of 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole?

9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole has a molecular weight of 1166.49 g/mol, XLogP of 22.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole is sourced from PubChem (CID 161244433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).