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

C78H47N7 — CID 158449552

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

2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 158449552) has the molecular formula C78H47N7 and a molecular weight of 1082.28 g/mol. Its IUPAC name is 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 158449552
• Molecular Formula: C78H47N7
• Molecular Weight: 1082.28 g/mol
• Exact Mass: 1081.39
• IUPAC Name: 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C#N)c1
• InChI: InChI=1S/C78H47N7/c1-80-57-37-42-60(56(44-57)49-79)54-36-43-76-68(45-54)65-26-12-17-31-75(65)85(76)77-66(50-32-38-58(39-33-50)83-71-27-13-8-22-61(71)62-23-9-14-28-72(62)83)46-55(70-48-69(52-18-4-2-5-19-52)81-78(82-70)53-20-6-3-7-21-53)47-67(77)51-34-40-59(41-35-51)84-73-29-15-10-24-63(73)64-25-11-16-30-74(64)84/h2-48H
• InChIKey: VJHKEJNXCKMFMJ-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 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 158449552) is 2-[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 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The canonical SMILES for 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C#N)c1.

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

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

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

2-[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 2-[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 158449552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).