2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine

C49H41N3 — CID 171748971

About 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine

2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 171748971) has the molecular formula C49H41N3 and a molecular weight of 671.89 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171748971
• Molecular Formula: C49H41N3
• Molecular Weight: 671.89 g/mol
• Exact Mass: 671.33
• IUPAC Name: 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)ccc21
• InChI: InChI=1S/C49H41N3/c1-48(2)28-29-49(3,4)44-31-37(26-27-43(44)48)34-20-24-36(25-21-34)46-50-45(35-22-18-33(19-23-35)32-12-6-5-7-13-32)51-47(52-46)42-30-38-14-8-9-15-39(38)40-16-10-11-17-41(40)42/h5-27,30-31H,28-29H2,1-4H3
• InChIKey: IHQFTBVLOHUZRL-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.89
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
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 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 171748971) is 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine is CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)ccc21.

What is the InChIKey of 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is IHQFTBVLOHUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3/c1-48(2)28-29-49(3,4)44-31-37(26-27-43(44)48)34-20-24-36(25-21-34)46-50-45(35-22-18-33(19-23-35)32-12-6-5-7-13-32)51-47(52-46)42-30-38-14-8-9-15-39(38)40-16-10-11-17-41(40)42/h5-27,30-31H,28-29H2,1-4H3.

What are the key properties of 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine?

2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 671.89 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171748971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).