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

C56H32N8 — CID 140779389

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

4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile (PubChem CID 140779389) has the molecular formula C56H32N8 and a molecular weight of 816.93 g/mol. Its IUPAC name is 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
• PubChem CID: 140779389
• Molecular Formula: C56H32N8
• Molecular Weight: 816.93 g/mol
• Exact Mass: 816.27
• IUPAC Name: 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4cc(-c5cccc([N+]#[C-])c5)nc(-c5cccc([N+]#[C-])c5)n4)cc3)cc2)cc1
• InChI: InChI=1S/C56H32N8/c1-58-43-22-28-47(29-23-43)63(46-24-14-37(36-57)15-25-46)49-30-31-55-51(34-49)50-12-4-5-13-54(50)64(55)48-26-20-39(21-27-48)38-16-18-40(19-17-38)52-35-53(41-8-6-10-44(32-41)59-2)62-56(61-52)42-9-7-11-45(33-42)60-3/h4-35H
• InChIKey: VKRGHPHLBHKXHA-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 70.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.93
LogP ≤ 5	15.24
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 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile?

The IUPAC name of 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile (CID 140779389) is 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile.

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

The canonical SMILES for 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4cc(-c5cccc([N+]#[C-])c5)nc(-c5cccc([N+]#[C-])c5)n4)cc3)cc2)cc1.

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

The InChIKey is VKRGHPHLBHKXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N8/c1-58-43-22-28-47(29-23-43)63(46-24-14-37(36-57)15-25-46)49-30-31-55-51(34-49)50-12-4-5-13-54(50)64(55)48-26-20-39(21-27-48)38-16-18-40(19-17-38)52-35-53(41-8-6-10-44(32-41)59-2)62-56(61-52)42-9-7-11-45(33-42)60-3/h4-35H.

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

4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile has a molecular weight of 816.93 g/mol, XLogP of 15.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile is sourced from PubChem (CID 140779389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).