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

C61H35N7 — CID 140779790

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

2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile (PubChem CID 140779790) has the molecular formula C61H35N7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 140779790
• Molecular Formula: C61H35N7
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.30
• IUPAC Name: 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)cc2C#N)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/C61H35N7/c1-63-53-18-8-3-16-50(53)56-37-55(65-61(66-56)51-17-4-9-19-54(51)64-2)46-33-29-42(35-43(46)38-62)41-25-23-39(24-26-41)40-27-30-44(31-28-40)67-59-22-12-7-15-49(59)52-36-45(32-34-60(52)67)68-57-20-10-5-13-47(57)48-14-6-11-21-58(48)68/h3-37H
• InChIKey: GSTJXHFWXIZZTC-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 68.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile?

The IUPAC name of 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile (CID 140779790) is 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)cc2C#N)nc(-c2ccccc2[N+]#[C-])n1.

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

The InChIKey is GSTJXHFWXIZZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N7/c1-63-53-18-8-3-16-50(53)56-37-55(65-61(66-56)51-17-4-9-19-54(51)64-2)46-33-29-42(35-43(46)38-62)41-25-23-39(24-26-41)40-27-30-44(31-28-40)67-59-22-12-7-15-49(59)52-36-45(32-34-60(52)67)68-57-20-10-5-13-47(57)48-14-6-11-21-58(48)68/h3-37H.

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

2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile has a molecular weight of 866.00 g/mol, XLogP of 15.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 140779790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).