9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene

C49H33BN4 — CID 170518510

About 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene

9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene (PubChem CID 170518510) has the molecular formula C49H33BN4 and a molecular weight of 688.64 g/mol. Its IUPAC name is 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene.

Molecular Properties

• Compound Name: 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene
• PubChem CID: 170518510
• Molecular Formula: C49H33BN4
• Molecular Weight: 688.64 g/mol
• Exact Mass: 688.28
• IUPAC Name: 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)=CN2B1c1cccc(-c3cccc(-c4ccccc4)c3)c1-c1ccccc12
• InChI: InChI=1S/C49H33BN4/c1-4-15-34(16-5-1)37-21-12-23-39(31-37)42-26-14-27-44-46(42)43-25-10-11-28-45(43)54-33-41(29-30-50(44)54)49-52-47(36-19-8-3-9-20-36)51-48(53-49)40-24-13-22-38(32-40)35-17-6-2-7-18-35/h1-33H
• InChIKey: TUOHQAIBVKORRD-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.64
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene?

The IUPAC name of 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene (CID 170518510) is 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene.

What is the SMILES notation for 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene?

The canonical SMILES for 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)=CN2B1c1cccc(-c3cccc(-c4ccccc4)c3)c1-c1ccccc12.

What is the InChIKey of 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene?

The InChIKey is TUOHQAIBVKORRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN4/c1-4-15-34(16-5-1)37-21-12-23-39(31-37)42-26-14-27-44-46(42)43-25-10-11-28-45(43)54-33-41(29-30-50(44)54)49-52-47(36-19-8-3-9-20-36)51-48(53-49)40-24-13-22-38(32-40)35-17-6-2-7-18-35/h1-33H.

What are the key properties of 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene?

9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene has a molecular weight of 688.64 g/mol, XLogP of 11.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-phenylphenyl)-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8(13),9,11,15,17-octaene is sourced from PubChem (CID 170518510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).