2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine

C55H35N3 — CID 176632455

About 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine

2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 176632455) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 176632455
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5ccccc45)n3)c3ccccc3c2)cc1
• InChI: InChI=1S/C55H35N3/c1-4-18-36(19-5-1)40-34-39-24-10-11-25-41(39)50(35-40)55-57-53(38-22-8-3-9-23-38)56-54(58-55)49-33-32-48(42-26-12-13-27-43(42)49)52-46-30-16-14-28-44(46)51(37-20-6-2-7-21-37)45-29-15-17-31-47(45)52/h1-35H
• InChIKey: CCDSKMWSUBLORI-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 176632455) is 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5ccccc45)n3)c3ccccc3c2)cc1.

What is the InChIKey of 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine?

The InChIKey is CCDSKMWSUBLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-4-18-36(19-5-1)40-34-39-24-10-11-25-41(39)50(35-40)55-57-53(38-22-8-3-9-23-38)56-54(58-55)49-33-32-48(42-26-12-13-27-43(42)49)52-46-30-16-14-28-44(46)51(37-20-6-2-7-21-37)45-29-15-17-31-47(45)52/h1-35H.

What are the key properties of 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine?

2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 176632455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).