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

C62H33N9 — CID 140779371

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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile (PubChem CID 140779371) has the molecular formula C62H33N9 and a molecular weight of 904.01 g/mol. Its IUPAC name is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile
• PubChem CID: 140779371
• Molecular Formula: C62H33N9
• Molecular Weight: 904.01 g/mol
• Exact Mass: 903.29
• IUPAC Name: 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)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(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
• InChI: InChI=1S/C62H33N9/c1-66-54-33-49(53-34-52(40-22-18-38(35-63)19-23-40)67-62(68-53)41-24-20-39(36-64)21-25-41)42(37-65)30-61(54)71-59-28-26-43(69-55-14-6-2-10-45(55)46-11-3-7-15-56(46)69)31-50(59)51-32-44(27-29-60(51)71)70-57-16-8-4-12-47(57)48-13-5-9-17-58(48)70/h2-34H
• InChIKey: UCGOPDUBURUCKH-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 116.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.01
LogP ≤ 5	14.93
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-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile?

The IUPAC name of 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile (CID 140779371) is 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile.

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

The canonical SMILES for 2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)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(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.

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

The InChIKey is UCGOPDUBURUCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33N9/c1-66-54-33-49(53-34-52(40-22-18-38(35-63)19-23-40)67-62(68-53)41-24-20-39(36-64)21-25-41)42(37-65)30-61(54)71-59-28-26-43(69-55-14-6-2-10-45(55)46-11-3-7-15-56(46)69)31-50(59)51-32-44(27-29-60(51)71)70-57-16-8-4-12-47(57)48-13-5-9-17-58(48)70/h2-34H.

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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile has a molecular weight of 904.01 g/mol, XLogP of 14.93, 6 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-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanobenzonitrile is sourced from PubChem (CID 140779371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).