4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile

C50H30N4 — CID 146332512

About 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile

4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile (PubChem CID 146332512) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile
• PubChem CID: 146332512
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5c4CCC=C5)c3n2)cc1
• InChI: InChI=1S/C50H30N4/c51-29-31-17-21-33(22-18-31)48-47-28-37(44-25-35-9-1-3-11-38(35)40-13-5-7-15-42(40)44)27-46(49(47)54-50(53-48)34-23-19-32(30-52)20-24-34)45-26-36-10-2-4-12-39(36)41-14-6-8-16-43(41)45/h1-7,9-15,17-28H,8,16H2
• InChIKey: BSNZGSOKWAJIEY-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 73.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile?

The IUPAC name of 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile (CID 146332512) is 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile?

The canonical SMILES for 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5c4CCC=C5)c3n2)cc1.

What is the InChIKey of 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile?

The InChIKey is BSNZGSOKWAJIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-29-31-17-21-33(22-18-31)48-47-28-37(44-25-35-9-1-3-11-38(35)40-13-5-7-15-42(40)44)27-46(49(47)54-50(53-48)34-23-19-32(30-52)20-24-34)45-26-36-10-2-4-12-39(36)41-14-6-8-16-43(41)45/h1-7,9-15,17-28H,8,16H2.

What are the key properties of 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile?

4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile has a molecular weight of 686.82 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyanophenyl)-8-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylquinazolin-4-yl]benzonitrile is sourced from PubChem (CID 146332512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).