4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

C65H41N7 — CID 58049712

About 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 58049712) has the molecular formula C65H41N7 and a molecular weight of 920.09 g/mol. Its IUPAC name is 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.

Molecular Properties

• Compound Name: 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
• PubChem CID: 58049712
• Molecular Formula: C65H41N7
• Molecular Weight: 920.09 g/mol
• Exact Mass: 919.34
• IUPAC Name: 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
• SMILES: [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)n1C
• InChI: InChI=1S/C65H41N7/c1-66-64-57(49-35-33-47-51(41-21-9-3-10-22-41)39-53(43-25-13-5-14-26-43)67-60(47)62(49)69-58(64)45-29-17-7-18-30-45)55-37-38-56(72(55)2)59-50-36-34-48-52(42-23-11-4-12-24-42)40-54(44-27-15-6-16-28-44)68-61(48)63(50)71-65(70-59)46-31-19-8-20-32-46/h3-40H,2H3
• InChIKey: XDGORNUPEIWEDT-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 73.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.09
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?

The IUPAC name of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 58049712) is 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.

What is the SMILES notation for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?

The canonical SMILES for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2nc(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)n1C.

What is the InChIKey of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?

The InChIKey is XDGORNUPEIWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N7/c1-66-64-57(49-35-33-47-51(41-21-9-3-10-22-41)39-53(43-25-13-5-14-26-43)67-60(47)62(49)69-58(64)45-29-17-7-18-30-45)55-37-38-56(72(55)2)59-50-36-34-48-52(42-23-11-4-12-24-42)40-54(44-27-15-6-16-28-44)68-61(48)63(50)71-65(70-59)46-31-19-8-20-32-46/h3-40H,2H3.

What are the key properties of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?

4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline has a molecular weight of 920.09 g/mol, XLogP of 16.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-1-methylpyrrol-2-yl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 58049712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).