16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene

C77H70BN5 — CID 169072869

About 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene

16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene (PubChem CID 169072869) 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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
• PubChem CID: 169072869
• 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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3B(c3ccc5c(ccc6ccccc65)c32)c2ccc3c(ccc5ccccc53)c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C77H70BN5/c1-74(2,3)52-41-53(75(4,5)6)44-56(43-52)82-66-39-51(73-80-71(49-25-15-13-16-26-49)79-72(81-73)50-27-17-14-18-28-50)40-67-68(66)78(64-37-35-60-58-29-21-19-23-47(58)31-33-62(60)69(64)82)65-38-36-61-59-30-22-20-24-48(59)32-34-63(61)70(65)83(67)57-45-54(76(7,8)9)42-55(46-57)77(10,11)12/h13-46H,1-12H3
• InChIKey: APGQKJLFTLOQGL-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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene (CID 169072869) is 16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene is CC(C)(C)c1cc(N2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3B(c3ccc5c(ccc6ccccc65)c32)c2ccc3c(ccc5ccccc53)c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?

The InChIKey is APGQKJLFTLOQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H70BN5/c1-74(2,3)52-41-53(75(4,5)6)44-56(43-52)82-66-39-51(73-80-71(49-25-15-13-16-26-49)79-72(81-73)50-27-17-14-18-28-50)40-67-68(66)78(64-37-35-60-58-29-21-19-23-47(58)31-33-62(60)69(64)82)65-38-36-61-59-30-22-20-24-48(59)32-34-63(61)70(65)83(67)57-45-54(76(7,8)9)42-55(46-57)77(10,11)12/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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?

16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-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[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene is sourced from PubChem (CID 169072869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).