19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene

C76H50BN5 — CID 171739809

About 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene

19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene (PubChem CID 171739809) has the molecular formula C76H50BN5 and a molecular weight of 1044.08 g/mol. Its IUPAC name is 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene
• PubChem CID: 171739809
• Molecular Formula: C76H50BN5
• Molecular Weight: 1044.08 g/mol
• Exact Mass: 1043.42
• IUPAC Name: 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene
• SMILES: Cc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c3c1-c1cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n(c14)B3c1ccccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C76H50BN5/c1-49-63(57-35-22-36-58(41-57)76-79-74(54-31-16-6-17-32-54)78-75(80-76)55-33-18-7-19-34-55)48-70-72-71(49)66-47-61(53-29-14-5-15-30-53)46-65-64-45-56(50-23-8-2-9-24-50)39-40-68(64)82(73(65)66)77(72)67-37-20-21-38-69(67)81(70)62-43-59(51-25-10-3-11-26-51)42-60(44-62)52-27-12-4-13-28-52/h2-48H,1H3
• InChIKey: ZNEYSMBNACJFHL-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.08
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

The IUPAC name of 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene (CID 171739809) is 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene.

What is the SMILES notation for 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

The canonical SMILES for 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene is Cc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c3c1-c1cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n(c14)B3c1ccccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

The InChIKey is ZNEYSMBNACJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50BN5/c1-49-63(57-35-22-36-58(41-57)76-79-74(54-31-16-6-17-32-54)78-75(80-76)55-33-18-7-19-34-55)48-70-72-71(49)66-47-61(53-29-14-5-15-30-53)46-65-64-45-56(50-23-8-2-9-24-50)39-40-68(64)82(73(65)66)77(72)67-37-20-21-38-69(67)81(70)62-43-59(51-25-10-3-11-26-51)42-60(44-62)52-27-12-4-13-28-52/h2-48H,1H3.

What are the key properties of 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene?

19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene has a molecular weight of 1044.08 g/mol, XLogP of 18.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(3,5-diphenylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 171739809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).