16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene

C60H37BN4 — CID 169073146

About 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene

16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene (PubChem CID 169073146) has the molecular formula C60H37BN4 and a molecular weight of 824.80 g/mol. Its IUPAC name is 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene.

Molecular Properties

• Compound Name: 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
• PubChem CID: 169073146
• Molecular Formula: C60H37BN4
• Molecular Weight: 824.80 g/mol
• Exact Mass: 824.31
• IUPAC Name: 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
• SMILES: c1ccc(-c2nc(-c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6c3ccc3ccccc36)B5c3ccc5c(ccc6ccccc65)c3N4c3ccccc3)c3ccccc3n2)cc1
• InChI: InChI=1S/C60H37BN4/c1-4-18-40(19-5-1)60-62-53-27-15-14-26-50(53)57(63-60)41-36-54-56-55(37-41)65(43-22-8-3-9-23-43)59-49-31-29-39-17-11-13-25-45(39)47(49)33-35-52(59)61(56)51-34-32-46-44-24-12-10-16-38(44)28-30-48(46)58(51)64(54)42-20-6-2-7-21-42/h1-37H
• InChIKey: PAXYFXNZFLOYPD-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.80
LogP ≤ 5	13.66
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-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?

The IUPAC name of 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene (CID 169073146) is 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene.

What is the SMILES notation for 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?

The canonical SMILES for 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene is c1ccc(-c2nc(-c3cc4c5c(c3)N(c3ccccc3)c3c(ccc6c3ccc3ccccc36)B5c3ccc5c(ccc6ccccc65)c3N4c3ccccc3)c3ccccc3n2)cc1.

What is the InChIKey of 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?

The InChIKey is PAXYFXNZFLOYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37BN4/c1-4-18-40(19-5-1)60-62-53-27-15-14-26-50(53)57(63-60)41-36-54-56-55(37-41)65(43-22-8-3-9-23-43)59-49-31-29-39-17-11-13-25-45(39)47(49)33-35-52(59)61(56)51-34-32-46-44-24-12-10-16-38(44)28-30-48(46)58(51)64(54)42-20-6-2-7-21-42/h1-37H.

What are the key properties of 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene?

16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene has a molecular weight of 824.80 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene is sourced from PubChem (CID 169073146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).