2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine

C53H35N3O — CID 147306816

About 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine (PubChem CID 147306816) has the molecular formula C53H35N3O and a molecular weight of 729.88 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 147306816
• Molecular Formula: C53H35N3O
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.28
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine
• SMILES: C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc2-c2ccccc2Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C53H35N3O/c1-4-16-36(17-5-1)42-32-43(37-18-6-2-7-19-37)34-44(33-42)53-55-51(40-21-8-3-9-22-40)54-52(56-53)41-31-30-39-29-28-38-20-10-11-23-45(38)46-24-12-14-26-49(46)57-50-27-15-13-25-47(50)48(39)35-41/h1-35H
• InChIKey: CXEDODRWRCWSIT-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine (CID 147306816) is 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine is C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cc2-c2ccccc2Oc2ccccc2-c2ccccc21.

What is the InChIKey of 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is CXEDODRWRCWSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3O/c1-4-16-36(17-5-1)42-32-43(37-18-6-2-7-19-37)34-44(33-42)53-55-51(40-21-8-3-9-22-40)54-52(56-53)41-31-30-39-29-28-38-20-10-11-23-45(38)46-24-12-14-26-49(46)57-50-27-15-13-25-47(50)48(39)35-41/h1-35H.

What are the key properties of 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine?

2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 729.88 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-(8-oxapentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,21,23,25-tridecaen-17-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 147306816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).