16,22-diphenyl-19-quinazolin-4-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

C54H33BN4 — CID 169072942

About 16,22-diphenyl-19-quinazolin-4-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-diphenyl-19-quinazolin-4-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 169072942) has the molecular formula C54H33BN4 and a molecular weight of 748.70 g/mol. Its IUPAC name is 16,22-diphenyl-19-quinazolin-4-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-diphenyl-19-quinazolin-4-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: 169072942
• Molecular Formula: C54H33BN4
• Molecular Weight: 748.70 g/mol
• Exact Mass: 748.28
• IUPAC Name: 16,22-diphenyl-19-quinazolin-4-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(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4ccccc4)c4cc(-c5ncnc6ccccc56)cc2c43)cc1
• InChI: InChI=1S/C54H33BN4/c1-3-17-43(18-4-1)58-49-29-40-25-36-15-9-7-13-34(36)23-38(40)27-46(49)55-47-28-39-24-35-14-8-10-16-37(35)26-41(39)30-50(47)59(44-19-5-2-6-20-44)52-32-42(31-51(58)53(52)55)54-45-21-11-12-22-48(45)56-33-57-54/h1-33H
• InChIKey: CNCSGCGGTRDJKQ-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	11.99
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-diphenyl-19-quinazolin-4-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-diphenyl-19-quinazolin-4-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 169072942) is 16,22-diphenyl-19-quinazolin-4-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-diphenyl-19-quinazolin-4-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-diphenyl-19-quinazolin-4-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(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4ccccc4)c4cc(-c5ncnc6ccccc56)cc2c43)cc1.

What is the InChIKey of 16,22-diphenyl-19-quinazolin-4-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 CNCSGCGGTRDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN4/c1-3-17-43(18-4-1)58-49-29-40-25-36-15-9-7-13-34(36)23-38(40)27-46(49)55-47-28-39-24-35-14-8-10-16-37(35)26-41(39)30-50(47)59(44-19-5-2-6-20-44)52-32-42(31-51(58)53(52)55)54-45-21-11-12-22-48(45)56-33-57-54/h1-33H.

What are the key properties of 16,22-diphenyl-19-quinazolin-4-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-diphenyl-19-quinazolin-4-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 748.70 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-diphenyl-19-quinazolin-4-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 169072942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).