2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine

C44H31N3 — CID 146609289

About 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine

2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine (PubChem CID 146609289) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine
• PubChem CID: 146609289
• Molecular Formula: C44H31N3
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.25
• IUPAC Name: 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine
• SMILES: C1=CC23C=CC2C(c2cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c2)=CC2C1C23
• InChI: InChI=1S/C44H31N3/c1-3-10-28(11-4-1)30-14-7-17-33(24-30)41-45-42(34-18-8-15-31(25-34)29-12-5-2-6-13-29)47-43(46-41)35-19-9-16-32(26-35)37-27-38-36-20-22-44(40(36)38)23-21-39(37)44/h1-27,36,38-40H
• InChIKey: FLOLEMSGSQGHCF-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine (CID 146609289) is 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine is C1=CC23C=CC2C(c2cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c2)=CC2C1C23.

What is the InChIKey of 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine?

The InChIKey is FLOLEMSGSQGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-3-10-28(11-4-1)30-14-7-17-33(24-30)41-45-42(34-18-8-15-31(25-34)29-12-5-2-6-13-29)47-43(46-41)35-19-9-16-32(26-35)37-27-38-36-20-22-44(40(36)38)23-21-39(37)44/h1-27,36,38-40H.

What are the key properties of 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine?

2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine has a molecular weight of 601.75 g/mol, XLogP of 10.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(3-phenylphenyl)-6-[3-(5-tetracyclo[6.3.0.01,4.07,9]undeca-2,5,10-trienyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146609289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).