16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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

C71H56BN3 — CID 169073225

About 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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

16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 169073225) has the molecular formula C71H56BN3 and a molecular weight of 962.06 g/mol. Its IUPAC name is 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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: 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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: 169073225
• Molecular Formula: C71H56BN3
• Molecular Weight: 962.06 g/mol
• Exact Mass: 961.46
• IUPAC Name: 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C71H56BN3/c1-70(2,3)55-27-31-57(32-28-55)74-65-43-54(53-41-63(45-17-9-7-10-18-45)73-64(42-53)46-19-11-8-12-20-46)44-66-67(65)72(61-35-25-51-37-47-21-13-15-23-49(47)39-59(51)68(61)74)62-36-26-52-38-48-22-14-16-24-50(48)40-60(52)69(62)75(66)58-33-29-56(30-34-58)71(4,5)6/h7-44H,1-6H3
• InChIKey: RFVPPBGRWAORDC-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.06
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 169073225) is 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 RFVPPBGRWAORDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56BN3/c1-70(2,3)55-27-31-57(32-28-55)74-65-43-54(53-41-63(45-17-9-7-10-18-45)73-64(42-53)46-19-11-8-12-20-46)44-66-67(65)72(61-35-25-51-37-47-21-13-15-23-49(47)39-59(51)68(61)74)62-36-26-52-38-48-22-14-16-24-50(48)40-60(52)69(62)75(66)58-33-29-56(30-34-58)71(4,5)6/h7-44H,1-6H3.

What are the key properties of 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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?

16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 962.06 g/mol, XLogP of 17.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(4-tert-butylphenyl)-19-(2,6-diphenyl-4-pyridinyl)-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 169073225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).