19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene

C93H70BN5 — CID 169073027

About 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene

19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene (PubChem CID 169073027) has the molecular formula C93H70BN5 and a molecular weight of 1268.43 g/mol. Its IUPAC name is 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
• PubChem CID: 169073027
• Molecular Formula: C93H70BN5
• Molecular Weight: 1268.43 g/mol
• Exact Mass: 1267.57
• IUPAC Name: 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C93H70BN5/c1-92(2,3)76-37-41-78(42-38-76)98-84-57-75(91-96-89(73-51-69(59-23-11-7-12-24-59)49-70(52-73)60-25-13-8-14-26-60)95-90(97-91)74-53-71(61-27-15-9-16-28-61)50-72(54-74)62-29-17-10-18-30-62)58-85-86(84)94(82-45-35-67-47-63-31-19-21-33-65(63)55-80(67)87(82)98)83-46-36-68-48-64-32-20-22-34-66(64)56-81(68)88(83)99(85)79-43-39-77(40-44-79)93(4,5)6/h7-58H,1-6H3
• InChIKey: SJMMBVUDTDZMOC-UHFFFAOYSA-N
• XLogP: 22.83
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.43
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The IUPAC name of 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene (CID 169073027) is 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene.

What is the SMILES notation for 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The canonical SMILES for 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene is CC(C)(C)c1ccc(N2c3cc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The InChIKey is SJMMBVUDTDZMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H70BN5/c1-92(2,3)76-37-41-78(42-38-76)98-84-57-75(91-96-89(73-51-69(59-23-11-7-12-24-59)49-70(52-73)60-25-13-8-14-26-60)95-90(97-91)74-53-71(61-27-15-9-16-28-61)50-72(54-74)62-29-17-10-18-30-62)58-85-86(84)94(82-45-35-67-47-63-31-19-21-33-65(63)55-80(67)87(82)98)83-46-36-68-48-64-32-20-22-34-66(64)56-81(68)88(83)99(85)79-43-39-77(40-44-79)93(4,5)6/h7-58H,1-6H3.

What are the key properties of 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene has a molecular weight of 1268.43 g/mol, XLogP of 22.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene is sourced from PubChem (CID 169073027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).