17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene

C43H29BN4 — CID 170518449

About 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene

17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene (PubChem CID 170518449) has the molecular formula C43H29BN4 and a molecular weight of 612.55 g/mol. Its IUPAC name is 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene.

Molecular Properties

• Compound Name: 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
• PubChem CID: 170518449
• Molecular Formula: C43H29BN4
• Molecular Weight: 612.55 g/mol
• Exact Mass: 612.25
• IUPAC Name: 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
• SMILES: C1=CC(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2)=CN2B1c1ccccc1-c1ccccc12
• InChI: InChI=1S/C43H29BN4/c1-4-14-30(15-5-1)38-28-33(43-46-41(31-16-6-2-7-17-31)45-42(47-43)32-18-8-3-9-19-32)24-25-35(38)34-26-27-44-39-22-12-10-20-36(39)37-21-11-13-23-40(37)48(44)29-34/h1-29H
• InChIKey: CKLCXINGQWSSBC-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.55
LogP ≤ 5	9.38
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 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?

The IUPAC name of 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene (CID 170518449) is 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene.

What is the SMILES notation for 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?

The canonical SMILES for 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene is C1=CC(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2)=CN2B1c1ccccc1-c1ccccc12.

What is the InChIKey of 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?

The InChIKey is CKLCXINGQWSSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN4/c1-4-14-30(15-5-1)38-28-33(43-46-41(31-16-6-2-7-17-31)45-42(47-43)32-18-8-3-9-19-32)24-25-35(38)34-26-27-44-39-22-12-10-20-36(39)37-21-11-13-23-40(37)48(44)29-34/h1-29H.

What are the key properties of 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene?

17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene has a molecular weight of 612.55 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene is sourced from PubChem (CID 170518449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).