16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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

C77H70BN5 — CID 169072732

About 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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

16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 169072732) has the molecular formula C77H70BN5 and a molecular weight of 1076.25 g/mol. Its IUPAC name is 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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: 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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: 169072732
• Molecular Formula: C77H70BN5
• Molecular Weight: 1076.25 g/mol
• Exact Mass: 1075.57
• IUPAC Name: 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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)c1cc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C77H70BN5/c1-74(2,3)54-39-55(75(4,5)6)42-58(41-54)82-66-35-51-33-31-47-23-19-21-29-60(47)62(51)45-64(66)78-65-46-63-52(34-32-48-24-20-22-30-61(48)63)36-67(65)83(59-43-56(76(7,8)9)40-57(44-59)77(10,11)12)69-38-53(37-68(82)70(69)78)73-80-71(49-25-15-13-16-26-49)79-72(81-73)50-27-17-14-18-28-50/h13-46H,1-12H3
• InChIKey: GMYDGMYKRQEGOJ-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.25
LogP ≤ 5	18.76
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 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 169072732) is 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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)c1cc(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 GMYDGMYKRQEGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H70BN5/c1-74(2,3)54-39-55(75(4,5)6)42-58(41-54)82-66-35-51-33-31-47-23-19-21-29-60(47)62(51)45-64(66)78-65-46-63-52(34-32-48-24-20-22-30-61(48)63)36-67(65)83(59-43-56(76(7,8)9)40-57(44-59)77(10,11)12)69-38-53(37-68(82)70(69)78)73-80-71(49-25-15-13-16-26-49)79-72(81-73)50-27-17-14-18-28-50/h13-46H,1-12H3.

What are the key properties of 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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?

16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 1076.25 g/mol, XLogP of 18.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 169072732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).