4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile

C61H37N7 — CID 140779783

About 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile

4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 140779783) has the molecular formula C61H37N7 and a molecular weight of 868.02 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 140779783
• Molecular Formula: C61H37N7
• Molecular Weight: 868.02 g/mol
• Exact Mass: 867.31
• IUPAC Name: 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(-c3ccc(-c4cc(-c5ccc(C#N)cc5)nc(-c5ccc(C#N)cc5)n4)cc3)cc2)ccc1-n1c2ccccc2c2cc(N(c3ccccc3)c3ccccc3)ccc21
• InChI: InChI=1S/C61H37N7/c1-64-57-36-49(32-34-60(57)68-58-15-9-8-14-53(58)54-37-52(33-35-59(54)68)67(50-10-4-2-5-11-50)51-12-6-3-7-13-51)45-26-24-43(25-27-45)44-28-30-47(31-29-44)56-38-55(46-20-16-41(39-62)17-21-46)65-61(66-56)48-22-18-42(40-63)19-23-48/h2-38H
• InChIKey: VRZSVJULUXKISB-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 85.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.02
LogP ≤ 5	15.67
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 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile (CID 140779783) is 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile is [C-]#[N+]c1cc(-c2ccc(-c3ccc(-c4cc(-c5ccc(C#N)cc5)nc(-c5ccc(C#N)cc5)n4)cc3)cc2)ccc1-n1c2ccccc2c2cc(N(c3ccccc3)c3ccccc3)ccc21.

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

The InChIKey is VRZSVJULUXKISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N7/c1-64-57-36-49(32-34-60(57)68-58-15-9-8-14-53(58)54-37-52(33-35-59(54)68)67(50-10-4-2-5-11-50)51-12-6-3-7-13-51)45-26-24-43(25-27-45)44-28-30-47(31-29-44)56-38-55(46-20-16-41(39-62)17-21-46)65-61(66-56)48-22-18-42(40-63)19-23-48/h2-38H.

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

4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 868.02 g/mol, XLogP of 15.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 140779783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).