4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C63H39N7 — CID 156511369

About 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 156511369) has the molecular formula C63H39N7 and a molecular weight of 894.05 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 156511369
• Molecular Formula: C63H39N7
• Molecular Weight: 894.05 g/mol
• Exact Mass: 893.33
• IUPAC Name: 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C63H39N7/c64-40-41-35-51(56-39-55(44-23-9-3-10-24-44)65-62(68-56)45-25-11-4-12-26-45)61(52(36-41)63-66-53(42-19-5-1-6-20-42)38-54(67-63)43-21-7-2-8-22-43)70-59-32-18-15-29-49(59)50-37-46(33-34-60(50)70)69-57-30-16-13-27-47(57)48-28-14-17-31-58(48)69/h1-39H
• InChIKey: TZZOZAFOLSNNQE-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.05
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 156511369) is 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is TZZOZAFOLSNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N7/c64-40-41-35-51(56-39-55(44-23-9-3-10-24-44)65-62(68-56)45-25-11-4-12-26-45)61(52(36-41)63-66-53(42-19-5-1-6-20-42)38-54(67-63)43-21-7-2-8-22-43)70-59-32-18-15-29-49(59)50-37-46(33-34-60(50)70)69-57-30-16-13-27-47(57)48-28-14-17-31-58(48)69/h1-39H.

What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 894.05 g/mol, XLogP of 15.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 156511369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).