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

C62H37N9 — CID 140779678

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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile (PubChem CID 140779678) has the molecular formula C62H37N9 and a molecular weight of 908.04 g/mol. Its IUPAC name is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile
• PubChem CID: 140779678
• Molecular Formula: C62H37N9
• Molecular Weight: 908.04 g/mol
• Exact Mass: 907.32
• IUPAC Name: 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)c(C#N)cc1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2cc(N(c3ccccc3)c3ccccc3)ccc21
• InChI: InChI=1S/C62H37N9/c1-66-58-37-53(57-38-56(44-26-22-42(39-63)23-27-44)67-62(68-57)45-28-24-43(40-64)25-29-45)46(41-65)34-61(58)71-59-32-30-51(69(47-14-6-2-7-15-47)48-16-8-3-9-17-48)35-54(59)55-36-52(31-33-60(55)71)70(49-18-10-4-11-19-49)50-20-12-5-13-21-50/h2-38H
• InChIKey: PLBQTISUAZFWEL-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 112.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.04
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile (CID 140779678) is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile.

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

The canonical SMILES for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)c(C#N)cc1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2cc(N(c3ccccc3)c3ccccc3)ccc21.

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

The InChIKey is PLBQTISUAZFWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N9/c1-66-58-37-53(57-38-56(44-26-22-42(39-63)23-27-44)67-62(68-57)45-28-24-43(40-64)25-29-45)46(41-65)34-61(58)71-59-32-30-51(69(47-14-6-2-7-15-47)48-16-8-3-9-17-48)35-54(59)55-36-52(31-33-60(55)71)70(49-18-10-4-11-19-49)50-20-12-5-13-21-50/h2-38H.

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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile has a molecular weight of 908.04 g/mol, XLogP of 15.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140779678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).