16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C72H45BN4 — CID 169072604

About 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 169072604) has the molecular formula C72H45BN4 and a molecular weight of 976.99 g/mol. Its IUPAC name is 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 169072604
• Molecular Formula: C72H45BN4
• Molecular Weight: 976.99 g/mol
• Exact Mass: 976.37
• IUPAC Name: 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• SMILES: c1ccc(-c2ccc(N3c4cc5c(ccc6ccccc65)cc4B4c5cc6ccc7ccccc7c6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6nc(-c7ccccc7)nc7ccccc67)cc3c54)cc2)cc1
• InChI: InChI=1S/C72H45BN4/c1-4-16-46(17-5-1)48-32-36-56(37-33-48)76-66-44-61-53(30-28-50-20-10-12-24-58(50)61)40-63(66)73-64-41-54-31-29-51-21-11-13-25-59(51)62(54)45-67(64)77(57-38-34-49(35-39-57)47-18-6-2-7-19-47)69-43-55(42-68(76)70(69)73)71-60-26-14-15-27-65(60)74-72(75-71)52-22-8-3-9-23-52/h1-45H
• InChIKey: BJLIOOCTIGNDJU-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.99
LogP ≤ 5	16.99
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 169072604) is 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is c1ccc(-c2ccc(N3c4cc5c(ccc6ccccc65)cc4B4c5cc6ccc7ccccc7c6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6nc(-c7ccccc7)nc7ccccc67)cc3c54)cc2)cc1.

What is the InChIKey of 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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 BJLIOOCTIGNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45BN4/c1-4-16-46(17-5-1)48-32-36-56(37-33-48)76-66-44-61-53(30-28-50-20-10-12-24-58(50)61)40-63(66)73-64-41-54-31-29-51-21-11-13-25-59(51)62(54)45-67(64)77(57-38-34-49(35-39-57)47-18-6-2-7-19-47)69-43-55(42-68(76)70(69)73)71-60-26-14-15-27-65(60)74-72(75-71)52-22-8-3-9-23-52/h1-45H.

What are the key properties of 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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 976.99 g/mol, XLogP of 16.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]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 169072604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).