3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol

C51H33N3O — CID 170927130

About 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol

3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol (PubChem CID 170927130) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol.

Molecular Properties

• Compound Name: 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol
• PubChem CID: 170927130
• Molecular Formula: C51H33N3O
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.26
• IUPAC Name: 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol
• SMILES: Oc1cc(-c2ccc3ccc(-c4ccccc4)cc3c2)cc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1
• InChI: InChI=1S/C51H33N3O/c55-47-32-41(38-27-25-34-24-26-37(28-40(34)29-38)33-14-4-1-5-15-33)31-46(48(47)35-16-6-2-7-17-35)51-53-49(36-18-8-3-9-19-36)52-50(54-51)45-30-39-20-10-11-21-42(39)43-22-12-13-23-44(43)45/h1-32,55H
• InChIKey: GHDHVWXSYYOWAW-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 58.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	1
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 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol?

The IUPAC name of 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol (CID 170927130) is 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol.

What is the SMILES notation for 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol?

The canonical SMILES for 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol is Oc1cc(-c2ccc3ccc(-c4ccccc4)cc3c2)cc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1.

What is the InChIKey of 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol?

The InChIKey is GHDHVWXSYYOWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c55-47-32-41(38-27-25-34-24-26-37(28-40(34)29-38)33-14-4-1-5-15-33)31-46(48(47)35-16-6-2-7-17-35)51-53-49(36-18-8-3-9-19-36)52-50(54-51)45-30-39-20-10-11-21-42(39)43-22-12-13-23-44(43)45/h1-32,55H.

What are the key properties of 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol?

3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol has a molecular weight of 703.85 g/mol, XLogP of 13.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol is sourced from PubChem (CID 170927130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).