4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine

C47H31N3 — CID 170132179

About 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine

4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 170132179) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
• PubChem CID: 170132179
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
• SMILES: c1ccc2cc(C3=NC(c4cccc5c4ccc4ccc6ccccc6c45)N=C(c4ccc(-c5cccc6ccccc56)cc4)N3)ccc2c1
• InChI: InChI=1S/C47H31N3/c1-2-12-36-29-37(26-19-30(36)9-1)46-48-45(35-24-21-33(22-25-35)39-16-7-13-31-10-3-5-14-38(31)39)49-47(50-46)43-18-8-17-42-41(43)28-27-34-23-20-32-11-4-6-15-40(32)44(34)42/h1-29,47H,(H,48,49,50)
• InChIKey: LMPODJRVKRRBMB-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine (CID 170132179) is 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine is c1ccc2cc(C3=NC(c4cccc5c4ccc4ccc6ccccc6c45)N=C(c4ccc(-c5cccc6ccccc56)cc4)N3)ccc2c1.

What is the InChIKey of 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine?

The InChIKey is LMPODJRVKRRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-2-12-36-29-37(26-19-30(36)9-1)46-48-45(35-24-21-33(22-25-35)39-16-7-13-31-10-3-5-14-38(31)39)49-47(50-46)43-18-8-17-42-41(43)28-27-34-23-20-32-11-4-6-15-40(32)44(34)42/h1-29,47H,(H,48,49,50).

What are the key properties of 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine?

4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 637.79 g/mol, XLogP of 11.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 170132179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).