19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C93H70BN5 — CID 169073183

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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 169073183) 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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 169073183
• 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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cc2c43)cc1
• InChI: InChI=1S/C93H70BN5/c1-92(2,3)74-39-43-76(44-40-74)98-84-53-65-37-35-63-31-19-21-33-78(63)80(65)57-82(84)94-83-58-81-66(38-36-64-32-20-22-34-79(64)81)54-85(83)99(77-45-41-75(42-46-77)93(4,5)6)87-56-73(55-86(98)88(87)94)91-96-89(71-49-67(59-23-11-7-12-24-59)47-68(50-71)60-25-13-8-14-26-60)95-90(97-91)72-51-69(61-27-15-9-16-28-61)48-70(52-72)62-29-17-10-18-30-62/h7-58H,1-6H3
• InChIKey: VVRPRNFKJIESKN-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_3', '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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 169073183) 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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is CC(C)(C)c1ccc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cc2c43)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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The InChIKey is VVRPRNFKJIESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H70BN5/c1-92(2,3)74-39-43-76(44-40-74)98-84-53-65-37-35-63-31-19-21-33-78(63)80(65)57-82(84)94-83-58-81-66(38-36-64-32-20-22-34-79(64)81)54-85(83)99(77-45-41-75(42-46-77)93(4,5)6)87-56-73(55-86(98)88(87)94)91-96-89(71-49-67(59-23-11-7-12-24-59)47-68(50-71)60-25-13-8-14-26-60)95-90(97-91)72-51-69(61-27-15-9-16-28-61)48-70(52-72)62-29-17-10-18-30-62/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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is sourced from PubChem (CID 169073183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).