5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene

C39H29B3N6 — CID 170518477

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene (PubChem CID 170518477) has the molecular formula C39H29B3N6 and a molecular weight of 614.14 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene
• PubChem CID: 170518477
• Molecular Formula: C39H29B3N6
• Molecular Weight: 614.14 g/mol
• Exact Mass: 614.27
• IUPAC Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene
• SMILES: C1=CB2N3C=CC=CB3N3C=C(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4ccccc4)C=CB3N2C=C1
• InChI: InChI=1S/C39H29B3N6/c1-4-14-30(15-5-1)36-28-33(39-44-37(31-16-6-2-7-17-31)43-38(45-39)32-18-8-3-9-19-32)20-21-35(36)34-22-25-42-47-27-12-10-23-40(47)46-26-13-11-24-41(46)48(42)29-34/h1-29H
• InChIKey: PEGZLQVIVOFJJY-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?

The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene (CID 170518477) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene.

What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?

The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene is C1=CB2N3C=CC=CB3N3C=C(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4ccccc4)C=CB3N2C=C1.

What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?

The InChIKey is PEGZLQVIVOFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29B3N6/c1-4-14-30(15-5-1)36-28-33(39-44-37(31-16-6-2-7-17-31)43-38(45-39)32-18-8-3-9-19-32)20-21-35(36)34-22-25-42-47-27-12-10-23-40(47)46-26-13-11-24-41(46)48(42)29-34/h1-29H.

What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene?

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene has a molecular weight of 614.14 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1,7,13-triaza-2,8,14-triboratetracyclo[12.4.0.02,7.08,13]octadeca-3,5,9,11,15,17-hexaene is sourced from PubChem (CID 170518477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).