2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

C54H35N3 — CID 164949544

About 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164949544) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164949544
• Molecular Formula: C54H35N3
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.28
• IUPAC Name: 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C54H35N3/c1-3-15-36(16-4-1)37-27-29-38(30-28-37)51-55-52(57-53(56-51)48-35-40-17-7-8-20-43(40)44-21-9-10-22-45(44)48)39-31-33-42(34-32-39)54(41-18-5-2-6-19-41)49-25-13-11-23-46(49)47-24-12-14-26-50(47)54/h1-35H
• InChIKey: QFUSADGGHGZHCP-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	13.21
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-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 164949544) is 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1.

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

The InChIKey is QFUSADGGHGZHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-3-15-36(16-4-1)37-27-29-38(30-28-37)51-55-52(57-53(56-51)48-35-40-17-7-8-20-43(40)44-21-9-10-22-45(44)48)39-31-33-42(34-32-39)54(41-18-5-2-6-19-41)49-25-13-11-23-46(49)47-24-12-14-26-50(47)54/h1-35H.

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

2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 725.90 g/mol, XLogP of 13.21, 6 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-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164949544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).