6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine

C41H30N4 — CID 163873114

About 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine

6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine (PubChem CID 163873114) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine
• PubChem CID: 163873114
• Molecular Formula: C41H30N4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.25
• IUPAC Name: 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine
• SMILES: C1=CC(Cc2ccc(-c3nc4ccccc4c4ccccc34)cc2)CC=C1c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C41H30N4/c1-3-11-31(12-4-1)39-43-40(32-13-5-2-6-14-32)45-41(44-39)33-25-21-29(22-26-33)27-28-19-23-30(24-20-28)38-36-17-8-7-15-34(36)35-16-9-10-18-37(35)42-38/h1-21,23-26,29H,22,27H2
• InChIKey: PMOAKIRFYFPMFL-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	9.78
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 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine?

The IUPAC name of 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine (CID 163873114) is 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine.

What is the SMILES notation for 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine?

The canonical SMILES for 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine is C1=CC(Cc2ccc(-c3nc4ccccc4c4ccccc34)cc2)CC=C1c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine?

The InChIKey is PMOAKIRFYFPMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4/c1-3-11-31(12-4-1)39-43-40(32-13-5-2-6-14-32)45-41(44-39)33-25-21-29(22-26-33)27-28-19-23-30(24-20-28)38-36-17-8-7-15-34(36)35-16-9-10-18-37(35)42-38/h1-21,23-26,29H,22,27H2.

What are the key properties of 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine?

6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine has a molecular weight of 578.72 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]phenanthridine is sourced from PubChem (CID 163873114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).