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

C72H43N7 — CID 140779438

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

5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile (PubChem CID 140779438) has the molecular formula C72H43N7 and a molecular weight of 1006.18 g/mol. Its IUPAC name is 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile
• PubChem CID: 140779438
• Molecular Formula: C72H43N7
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.36
• IUPAC Name: 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c(C#N)cc1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1
• InChI: InChI=1S/C72H43N7/c1-74-65-43-59(46-28-30-49(31-29-46)64-44-63(48-16-4-2-5-17-48)75-72(76-64)50-18-6-3-7-19-50)51(45-73)40-60(65)47-32-34-52(35-33-47)77-70-38-36-53(78-66-24-12-8-20-55(66)56-21-9-13-25-67(56)78)41-61(70)62-42-54(37-39-71(62)77)79-68-26-14-10-22-57(68)58-23-11-15-27-69(58)79/h2-44H
• InChIKey: XLRVXLUSGNSZEA-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 68.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	18.53
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 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile?

The IUPAC name of 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile (CID 140779438) is 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile.

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

The canonical SMILES for 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c(C#N)cc1-c1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.

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

The InChIKey is XLRVXLUSGNSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43N7/c1-74-65-43-59(46-28-30-49(31-29-46)64-44-63(48-16-4-2-5-17-48)75-72(76-64)50-18-6-3-7-19-50)51(45-73)40-60(65)47-32-34-52(35-33-47)77-70-38-36-53(78-66-24-12-8-20-55(66)56-21-9-13-25-67(56)78)41-61(70)62-42-54(37-39-71(62)77)79-68-26-14-10-22-57(68)58-23-11-15-27-69(58)79/h2-44H.

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

5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile has a molecular weight of 1006.18 g/mol, XLogP of 18.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140779438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).