19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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

C84H53BN4 — CID 169072669

About 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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

19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 169072669) has the molecular formula C84H53BN4 and a molecular weight of 1129.19 g/mol. Its IUPAC name is 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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: 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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: 169072669
• Molecular Formula: C84H53BN4
• Molecular Weight: 1129.19 g/mol
• Exact Mass: 1128.44
• IUPAC Name: 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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: c1ccc(-c2ccc(N3c4cc(-c5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc6n5)cc5c4B(c4ccc6cc7ccccc7cc6c43)c3ccc4cc6ccccc6cc4c3N5c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C84H53BN4/c1-5-19-54(20-6-1)58-33-39-70(40-34-58)88-78-52-69(84-86-77-32-18-17-31-72(77)81(87-84)68-48-66(56-23-9-3-10-24-56)47-67(49-68)57-25-11-4-12-26-57)53-79-80(78)85(75-43-37-64-45-60-27-13-15-29-62(60)50-73(64)82(75)88)76-44-38-65-46-61-28-14-16-30-63(61)51-74(65)83(76)89(79)71-41-35-59(36-42-71)55-21-7-2-8-22-55/h1-53H
• InChIKey: LIJXSDCOGVFQTB-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 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 169072669) is 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 c1ccc(-c2ccc(N3c4cc(-c5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc6n5)cc5c4B(c4ccc6cc7ccccc7cc6c43)c3ccc4cc6ccccc6cc4c3N5c3ccc(-c4ccccc4)cc3)cc2)cc1.

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

What are the key properties of 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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?

19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 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 19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-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 169072669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).