4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

C65H41N7 — CID 88554046

About 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (PubChem CID 88554046) has the molecular formula C65H41N7 and a molecular weight of 920.09 g/mol. Its IUPAC name is 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
• PubChem CID: 88554046
• Molecular Formula: C65H41N7
• Molecular Weight: 920.09 g/mol
• Exact Mass: 919.34
• IUPAC Name: 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
• SMILES: Cn1cc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1-c1nc(-c2ccccc2)nc2c1ccc1c(-c3ccccc3)cc(-c3ccccc3)nc12
• InChI: InChI=1S/C65H41N7/c1-72-40-47(58-50-34-32-48-52(41-20-8-2-9-21-41)37-55(43-24-12-4-13-25-43)67-61(48)63(50)69-59(54(58)39-66)45-28-16-6-17-29-45)36-57(72)60-51-35-33-49-53(42-22-10-3-11-23-42)38-56(44-26-14-5-15-27-44)68-62(49)64(51)71-65(70-60)46-30-18-7-19-31-46/h2-38,40H,1H3
• InChIKey: IZSCOSJKMKCSEA-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 93.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.09
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The IUPAC name of 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (CID 88554046) is 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

What is the SMILES notation for 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The canonical SMILES for 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is Cn1cc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1-c1nc(-c2ccccc2)nc2c1ccc1c(-c3ccccc3)cc(-c3ccccc3)nc12.

What is the InChIKey of 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The InChIKey is IZSCOSJKMKCSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N7/c1-72-40-47(58-50-34-32-48-52(41-20-8-2-9-21-41)37-55(43-24-12-4-13-25-43)67-61(48)63(50)69-59(54(58)39-66)45-28-16-6-17-29-45)36-57(72)60-51-35-33-49-53(42-22-10-3-11-23-42)38-56(44-26-14-5-15-27-44)68-62(49)64(51)71-65(70-60)46-30-18-7-19-31-46/h2-38,40H,1H3.

What are the key properties of 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile has a molecular weight of 920.09 g/mol, XLogP of 15.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)pyrrol-3-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 88554046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).