3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

C78H47N7 — CID 159128911

About 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 159128911) has the molecular formula C78H47N7 and a molecular weight of 1082.28 g/mol. Its IUPAC name is 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 159128911
• Molecular Formula: C78H47N7
• Molecular Weight: 1082.28 g/mol
• Exact Mass: 1081.39
• IUPAC Name: 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1
• InChI: InChI=1S/C78H47N7/c1-80-58-43-50(49-79)42-56(44-58)55-36-41-76-68(45-55)65-26-12-17-31-75(65)85(76)77-66(51-32-37-59(38-33-51)83-71-27-13-8-22-61(71)62-23-9-14-28-72(62)83)46-57(70-48-69(53-18-4-2-5-19-53)81-78(82-70)54-20-6-3-7-21-54)47-67(77)52-34-39-60(40-35-52)84-73-29-15-10-24-63(73)64-25-11-16-30-74(64)84/h2-48H
• InChIKey: GJGQMSRSYIEWSP-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 68.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.28
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 159128911) is 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

What is the SMILES notation for 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The canonical SMILES for 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.

What is the InChIKey of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The InChIKey is GJGQMSRSYIEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47N7/c1-80-58-43-50(49-79)42-56(44-58)55-36-41-76-68(45-55)65-26-12-17-31-75(65)85(76)77-66(51-32-37-59(38-33-51)83-71-27-13-8-22-61(71)62-23-9-14-28-72(62)83)46-57(70-48-69(53-18-4-2-5-19-53)81-78(82-70)54-20-6-3-7-21-54)47-67(77)52-34-39-60(40-35-52)84-73-29-15-10-24-63(73)64-25-11-16-30-74(64)84/h2-48H.

What are the key properties of 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 1082.28 g/mol, XLogP of 20.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 159128911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).