2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline

C62H38N6S — CID 58049694

About 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline

2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline (PubChem CID 58049694) has the molecular formula C62H38N6S and a molecular weight of 899.10 g/mol. Its IUPAC name is 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline.

Molecular Properties

• Compound Name: 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline
• PubChem CID: 58049694
• Molecular Formula: C62H38N6S
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.29
• IUPAC Name: 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)s5)nc(-c5ccccc5)nc4c3n2)cc1
• InChI: InChI=1S/C62H38N6S/c1-7-19-39(20-8-1)49-37-51(41-23-11-3-12-24-41)63-57-45(49)31-33-47-55(65-61(67-59(47)57)43-27-15-5-16-28-43)53-35-36-54(69-53)56-48-34-32-46-50(40-21-9-2-10-22-40)38-52(42-25-13-4-14-26-42)64-58(46)60(48)68-62(66-56)44-29-17-6-18-30-44/h1-38H
• InChIKey: PRCSHNRCEGHVCA-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	16.07
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 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline?

The IUPAC name of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline (CID 58049694) is 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline.

What is the SMILES notation for 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline?

The canonical SMILES for 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccc(-c6nc(-c7ccccc7)nc7c6ccc6c(-c8ccccc8)cc(-c8ccccc8)nc67)s5)nc(-c5ccccc5)nc4c3n2)cc1.

What is the InChIKey of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline?

The InChIKey is PRCSHNRCEGHVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N6S/c1-7-19-39(20-8-1)49-37-51(41-23-11-3-12-24-41)63-57-45(49)31-33-47-55(65-61(67-59(47)57)43-27-15-5-16-28-43)53-35-36-54(69-53)56-48-34-32-46-50(40-21-9-2-10-22-40)38-52(42-25-13-4-14-26-42)64-58(46)60(48)68-62(66-56)44-29-17-6-18-30-44/h1-38H.

What are the key properties of 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline?

2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline has a molecular weight of 899.10 g/mol, XLogP of 16.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,9-triphenyl-4-[5-(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)thiophen-2-yl]pyrido[3,2-h]quinazoline is sourced from PubChem (CID 58049694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).