16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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

C70H55BN4 — CID 169072788

About 16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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 169072788) has the molecular formula C70H55BN4 and a molecular weight of 963.05 g/mol. Its IUPAC name is 16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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: 169072788
• Molecular Formula: C70H55BN4
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.45
• IUPAC Name: 16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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: CC(C)(C)c1ccc(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc2c43)cc1
• InChI: InChI=1S/C70H55BN4/c1-69(2,3)55-25-29-57(30-26-55)74-63-39-52-35-48-23-15-13-21-46(48)33-50(52)37-59(63)71-60-38-51-34-47-22-14-16-24-49(47)36-53(51)40-64(60)75(58-31-27-56(28-32-58)70(4,5)6)66-42-54(41-65(74)67(66)71)68-72-61(44-17-9-7-10-18-44)43-62(73-68)45-19-11-8-12-20-45/h7-43H,1-6H3
• InChIKey: KOWSYSAGZQTZLH-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	16.77
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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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 169072788) is 16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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 CC(C)(C)c1ccc(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc2c43)cc1.

What is the InChIKey of 16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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 KOWSYSAGZQTZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H55BN4/c1-69(2,3)55-25-29-57(30-26-55)74-63-39-52-35-48-23-15-13-21-46(48)33-50(52)37-59(63)71-60-38-51-34-47-22-14-16-24-49(47)36-53(51)40-64(60)75(58-31-27-56(28-32-58)70(4,5)6)66-42-54(41-65(74)67(66)71)68-72-61(44-17-9-7-10-18-44)43-62(73-68)45-19-11-8-12-20-45/h7-43H,1-6H3.

What are the key properties of 16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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 963.05 g/mol, XLogP of 16.77, 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-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-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 169072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).