16,22-bis(4-phenylphenyl)-19-pyrimidin-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

C62H39BN4 — CID 169073126

About 16,22-bis(4-phenylphenyl)-19-pyrimidin-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-bis(4-phenylphenyl)-19-pyrimidin-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 169073126) has the molecular formula C62H39BN4 and a molecular weight of 850.83 g/mol. Its IUPAC name is 16,22-bis(4-phenylphenyl)-19-pyrimidin-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-bis(4-phenylphenyl)-19-pyrimidin-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: 169073126
• Molecular Formula: C62H39BN4
• Molecular Weight: 850.83 g/mol
• Exact Mass: 850.33
• IUPAC Name: 16,22-bis(4-phenylphenyl)-19-pyrimidin-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(-c2ccc(N3c4cc5cc6ccccc6cc5cc4B4c5cc6cc7ccccc7cc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccncn6)cc3c54)cc2)cc1
• InChI: InChI=1S/C62H39BN4/c1-3-11-40(12-4-1)42-19-23-53(24-20-42)66-58-35-50-31-46-17-9-7-15-44(46)29-48(50)33-55(58)63-56-34-49-30-45-16-8-10-18-47(45)32-51(49)36-59(56)67(54-25-21-43(22-26-54)41-13-5-2-6-14-41)61-38-52(37-60(66)62(61)63)57-27-28-64-39-65-57/h1-39H
• InChIKey: UOCVWTIIKWASIG-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.83
LogP ≤ 5	14.17
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(4-phenylphenyl)-19-pyrimidin-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-bis(4-phenylphenyl)-19-pyrimidin-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 169073126) is 16,22-bis(4-phenylphenyl)-19-pyrimidin-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-bis(4-phenylphenyl)-19-pyrimidin-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-bis(4-phenylphenyl)-19-pyrimidin-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(-c2ccc(N3c4cc5cc6ccccc6cc5cc4B4c5cc6cc7ccccc7cc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccncn6)cc3c54)cc2)cc1.

What is the InChIKey of 16,22-bis(4-phenylphenyl)-19-pyrimidin-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 UOCVWTIIKWASIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39BN4/c1-3-11-40(12-4-1)42-19-23-53(24-20-42)66-58-35-50-31-46-17-9-7-15-44(46)29-48(50)33-55(58)63-56-34-49-30-45-16-8-10-18-47(45)32-51(49)36-59(56)67(54-25-21-43(22-26-54)41-13-5-2-6-14-41)61-38-52(37-60(66)62(61)63)57-27-28-64-39-65-57/h1-39H.

What are the key properties of 16,22-bis(4-phenylphenyl)-19-pyrimidin-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-bis(4-phenylphenyl)-19-pyrimidin-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 850.83 g/mol, XLogP of 14.17, 5 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-pyrimidin-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 169073126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).