3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine

C64H38N12 — CID 20606868

About 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine

3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine (PubChem CID 20606868) has the molecular formula C64H38N12 and a molecular weight of 975.09 g/mol. Its IUPAC name is 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine
• PubChem CID: 20606868
• Molecular Formula: C64H38N12
• Molecular Weight: 975.09 g/mol
• Exact Mass: 974.33
• IUPAC Name: 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine
• SMILES: c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)c4ccc5c(-c6nc7cccnc7n6-c6ccccc6)cc(-c6nc7cccnc7n6-c6ccccc6)c6ccc3c4c65)nc3cccnc32)cc1
• InChI: InChI=1S/C64H38N12/c1-5-17-39(18-6-1)73-57(69-51-25-13-33-65-61(51)73)47-37-48(58-70-52-26-14-34-66-62(52)74(58)40-19-7-2-8-20-40)44-31-32-46-50(60-72-54-28-16-36-68-64(54)76(60)42-23-11-4-12-24-42)38-49(45-30-29-43(47)55(44)56(45)46)59-71-53-27-15-35-67-63(53)75(59)41-21-9-3-10-22-41/h1-38H
• InChIKey: WSEBGEPJOMPJEE-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.09
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine?

The IUPAC name of 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine (CID 20606868) is 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine?

The canonical SMILES for 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine is c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)c4ccc5c(-c6nc7cccnc7n6-c6ccccc6)cc(-c6nc7cccnc7n6-c6ccccc6)c6ccc3c4c65)nc3cccnc32)cc1.

What is the InChIKey of 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine?

The InChIKey is WSEBGEPJOMPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N12/c1-5-17-39(18-6-1)73-57(69-51-25-13-33-65-61(51)73)47-37-48(58-70-52-26-14-34-66-62(52)74(58)40-19-7-2-8-20-40)44-31-32-46-50(60-72-54-28-16-36-68-64(54)76(60)42-23-11-4-12-24-42)38-49(45-30-29-43(47)55(44)56(45)46)59-71-53-27-15-35-67-63(53)75(59)41-21-9-3-10-22-41/h1-38H.

What are the key properties of 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine?

3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine has a molecular weight of 975.09 g/mol, XLogP of 14.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[3,6,8-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)pyren-1-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 20606868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).