16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

C84H53BN4 — CID 169072660

About 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (PubChem CID 169072660) has the molecular formula C84H53BN4 and a molecular weight of 1129.19 g/mol. Its IUPAC name is 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• PubChem CID: 169072660
• Molecular Formula: C84H53BN4
• Molecular Weight: 1129.19 g/mol
• Exact Mass: 1128.44
• IUPAC Name: 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5cc6ccccc6cc5cc4B4c5cc6cc7ccccc7cc6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6nc(-c7ccccc7)c7ccccc7n6)cc3c54)c2)cc1
• InChI: InChI=1S/C84H53BN4/c1-6-22-54(23-7-1)63-42-64(55-24-8-2-9-25-55)45-72(44-63)88-78-50-69-40-61-34-18-16-32-59(61)38-67(69)48-75(78)85-76-49-68-39-60-33-17-19-35-62(60)41-70(68)51-79(76)89(73-46-65(56-26-10-3-11-27-56)43-66(47-73)57-28-12-4-13-29-57)81-53-71(52-80(88)82(81)85)84-86-77-37-21-20-36-74(77)83(87-84)58-30-14-5-15-31-58/h1-53H
• InChIKey: WXYUAOMTUHEWQB-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.19
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The IUPAC name of 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (CID 169072660) is 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The canonical SMILES for 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5cc6ccccc6cc5cc4B4c5cc6cc7ccccc7cc6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6nc(-c7ccccc7)c7ccccc7n6)cc3c54)c2)cc1.

What is the InChIKey of 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The InChIKey is WXYUAOMTUHEWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H53BN4/c1-6-22-54(23-7-1)63-42-64(55-24-8-2-9-25-55)45-72(44-63)88-78-50-69-40-61-34-18-16-32-59(61)38-67(69)48-75(78)85-76-49-68-39-60-33-17-19-35-62(60)41-70(68)51-79(76)89(73-46-65(56-26-10-3-11-27-56)43-66(47-73)57-28-12-4-13-29-57)81-53-71(52-80(88)82(81)85)84-86-77-37-21-20-36-74(77)83(87-84)58-30-14-5-15-31-58/h1-53H.

What are the key properties of 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene has a molecular weight of 1129.19 g/mol, XLogP of 20.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 169072660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).