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

C62H34N8 — CID 140779326

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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile (PubChem CID 140779326) has the molecular formula C62H34N8 and a molecular weight of 891.01 g/mol. Its IUPAC name is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile
• PubChem CID: 140779326
• Molecular Formula: C62H34N8
• Molecular Weight: 891.01 g/mol
• Exact Mass: 890.29
• IUPAC Name: 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)c(C#N)cc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
• InChI: InChI=1S/C62H34N8/c1-66-56-34-53(57-35-55(44-18-14-39(36-63)15-19-44)67-62(68-57)45-20-16-40(37-64)17-21-45)46(38-65)32-52(56)43-24-22-41(23-25-43)42-26-28-47(29-27-42)69-60-13-7-4-10-51(60)54-33-48(30-31-61(54)69)70-58-11-5-2-8-49(58)50-9-3-6-12-59(50)70/h2-35H
• InChIKey: RWBRLDJSWCPIJA-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 111.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.01
LogP ≤ 5	15.17
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 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile?

The IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile (CID 140779326) is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile.

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

The canonical SMILES for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)c(C#N)cc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.

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

The InChIKey is RWBRLDJSWCPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N8/c1-66-56-34-53(57-35-55(44-18-14-39(36-63)15-19-44)67-62(68-57)45-20-16-40(37-64)17-21-45)46(38-65)32-52(56)43-24-22-41(23-25-43)42-26-28-47(29-27-42)69-60-13-7-4-10-51(60)54-33-48(30-31-61(54)69)70-58-11-5-2-8-49(58)50-9-3-6-12-59(50)70/h2-35H.

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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile has a molecular weight of 891.01 g/mol, XLogP of 15.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140779326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).