4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile

C68H41N9 — CID 140779440

About 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile

4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 140779440) has the molecular formula C68H41N9 and a molecular weight of 984.14 g/mol. Its IUPAC name is 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
• PubChem CID: 140779440
• Molecular Formula: C68H41N9
• Molecular Weight: 984.14 g/mol
• Exact Mass: 983.35
• IUPAC Name: 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc([N+]#[C-])c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2cc(N(c3ccccc3)c3ccccc3)ccc21
• InChI: InChI=1S/C68H41N9/c1-71-63-39-52(48-31-33-50(34-32-48)62-43-61(49-27-23-46(44-69)24-28-49)73-68(74-62)51-29-25-47(45-70)26-30-51)40-64(72-2)67(63)77-65-37-35-57(75(53-15-7-3-8-16-53)54-17-9-4-10-18-54)41-59(65)60-42-58(36-38-66(60)77)76(55-19-11-5-12-20-55)56-21-13-6-14-22-56/h3-43H
• InChIKey: JKHDGIXCJZYJJG-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 93.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.14
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (CID 140779440) is 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is [C-]#[N+]c1cc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc([N+]#[C-])c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2cc(N(c3ccccc3)c3ccccc3)ccc21.

What is the InChIKey of 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

The InChIKey is JKHDGIXCJZYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N9/c1-71-63-39-52(48-31-33-50(34-32-48)62-43-61(49-27-23-46(44-69)24-28-49)73-68(74-62)51-29-25-47(45-70)26-30-51)40-64(72-2)67(63)77-65-37-35-57(75(53-15-7-3-8-16-53)54-17-9-4-10-18-54)41-59(65)60-42-58(36-38-66(60)77)76(55-19-11-5-12-20-55)56-21-13-6-14-22-56/h3-43H.

What are the key properties of 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?

4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 984.14 g/mol, XLogP of 18.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 140779440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).