2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C68H37N9 — CID 140779314

About 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 140779314) has the molecular formula C68H37N9 and a molecular weight of 980.11 g/mol. Its IUPAC name is 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 140779314
• Molecular Formula: C68H37N9
• Molecular Weight: 980.11 g/mol
• Exact Mass: 979.32
• IUPAC Name: 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4c(C#N)cc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1
• InChI: InChI=1S/C68H37N9/c1-71-48-15-11-13-44(33-48)60-39-59(73-68(74-60)45-14-12-16-49(34-45)72-2)42-25-27-43(28-26-42)67-46(40-69)35-52(36-47(67)41-70)77-65-31-29-50(75-61-21-7-3-17-53(61)54-18-4-8-22-62(54)75)37-57(65)58-38-51(30-32-66(58)77)76-63-23-9-5-19-55(63)56-20-6-10-24-64(56)76/h3-39H
• InChIKey: FGLIBRGIYJZYRB-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 96.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.11
LogP ≤ 5	17.28
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-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 140779314) is 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4c(C#N)cc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1.

What is the InChIKey of 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The InChIKey is FGLIBRGIYJZYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H37N9/c1-71-48-15-11-13-44(33-48)60-39-59(73-68(74-60)45-14-12-16-49(34-45)72-2)42-25-27-43(28-26-42)67-46(40-69)35-52(36-47(67)41-70)77-65-31-29-50(75-61-21-7-3-17-53(61)54-18-4-8-22-62(54)75)37-57(65)58-38-51(30-32-66(58)77)76-63-23-9-5-19-55(63)56-20-6-10-24-64(56)76/h3-39H.

What are the key properties of 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 980.11 g/mol, XLogP of 17.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 140779314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).