4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile

C71H46N8 — CID 89055071

About 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile

4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile (PubChem CID 89055071) has the molecular formula C71H46N8 and a molecular weight of 1011.20 g/mol. Its IUPAC name is 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

• Compound Name: 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile
• PubChem CID: 89055071
• Molecular Formula: C71H46N8
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.38
• IUPAC Name: 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile
• SMILES: CC12C=Cc3c(-c4ccccc4)cc(-c4ccccc4)nc3C1N=C(c1ccccc1)C(C#N)=C2c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1
• InChI: InChI=1S/C71H46N8/c1-71-39-38-54-57(46-22-10-3-11-23-46)41-62(48-26-14-5-15-27-48)76-68(54)69(71)77-64(49-28-16-6-17-29-49)58(42-72)63(71)59-36-32-51(43-73-59)52-33-37-60(74-44-52)65-55-35-34-53-56(45-20-8-2-9-21-45)40-61(47-24-12-4-13-25-47)75-66(53)67(55)79-70(78-65)50-30-18-7-19-31-50/h2-41,43-44,69H,1H3
• InChIKey: DGQVVWFETJMTMI-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 113.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile?

The IUPAC name of 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile (CID 89055071) is 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile.

What is the SMILES notation for 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile?

The canonical SMILES for 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile is CC12C=Cc3c(-c4ccccc4)cc(-c4ccccc4)nc3C1N=C(c1ccccc1)C(C#N)=C2c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1.

What is the InChIKey of 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile?

The InChIKey is DGQVVWFETJMTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N8/c1-71-39-38-54-57(46-22-10-3-11-23-46)41-62(48-26-14-5-15-27-48)76-68(54)69(71)77-64(49-28-16-6-17-29-49)58(42-72)63(71)59-36-32-51(43-73-59)52-33-37-60(74-44-52)65-55-35-34-53-56(45-20-8-2-9-21-45)40-61(47-24-12-4-13-25-47)75-66(53)67(55)79-70(78-65)50-30-18-7-19-31-50/h2-41,43-44,69H,1H3.

What are the key properties of 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile?

4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile has a molecular weight of 1011.20 g/mol, XLogP of 16.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4a-methyl-2,7,9-triphenyl-4-[5-[6-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-3-pyridinyl]-2-pyridinyl]-10bH-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 89055071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).