3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile

C46H28N4 — CID 123522922

About 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile

3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile (PubChem CID 123522922) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
• PubChem CID: 123522922
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4)nc4c(-c5ccccc5)cc(-c5ccccc5)cc34)cc2)c1
• InChI: InChI=1S/C46H28N4/c1-48-41-17-9-16-39(27-41)34-18-22-36(23-19-34)44-43-29-40(32-11-4-2-5-12-32)28-42(35-13-6-3-7-14-35)45(43)50-46(49-44)37-24-20-33(21-25-37)38-15-8-10-31(26-38)30-47/h2-29H
• InChIKey: ZXJIKKAJYXSMQW-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile (CID 123522922) is 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4)nc4c(-c5ccccc5)cc(-c5ccccc5)cc34)cc2)c1.

What is the InChIKey of 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile?

The InChIKey is ZXJIKKAJYXSMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-48-41-17-9-16-39(27-41)34-18-22-36(23-19-34)44-43-29-40(32-11-4-2-5-12-32)28-42(35-13-6-3-7-14-35)45(43)50-46(49-44)37-24-20-33(21-25-37)38-15-8-10-31(26-38)30-47/h2-29H.

What are the key properties of 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile?

3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile has a molecular weight of 636.76 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 123522922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).