5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole

C57H36N4 — CID 118968813

About 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole

5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole (PubChem CID 118968813) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
• PubChem CID: 118968813
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)c4cnccc4n5-c4ccccc4)c3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-3-13-37(14-4-1)53-35-54(42-17-11-15-38(31-42)41-26-28-55-51(34-41)52-36-58-30-29-56(52)61(55)44-19-5-2-6-20-44)60-57(59-53)43-18-12-16-39(32-43)40-25-27-49-47-23-8-7-21-45(47)46-22-9-10-24-48(46)50(49)33-40/h1-36H
• InChIKey: KOUPSAHIQCMYSH-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole (CID 118968813) is 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole is c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)c4cnccc4n5-c4ccccc4)c3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1.

What is the InChIKey of 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

The InChIKey is KOUPSAHIQCMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-3-13-37(14-4-1)53-35-54(42-17-11-15-38(31-42)41-26-28-55-51(34-41)52-36-58-30-29-56(52)61(55)44-19-5-2-6-20-44)60-57(59-53)43-18-12-16-39(32-43)40-25-27-49-47-23-8-7-21-45(47)46-22-9-10-24-48(46)50(49)33-40/h1-36H.

What are the key properties of 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 118968813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).