19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C96H99BN4 — CID 169072744

About 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 169072744) has the molecular formula C96H99BN4 and a molecular weight of 1319.69 g/mol. Its IUPAC name is 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene.

Molecular Properties

• Compound Name: 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 169072744
• Molecular Formula: C96H99BN4
• Molecular Weight: 1319.69 g/mol
• Exact Mass: 1318.80
• IUPAC Name: 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc6c(ccc7ccccc76)cc3B5c3cc5ccc6ccccc6c5cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C96H99BN4/c1-90(2,3)67-40-63(58-29-23-22-24-30-58)39-66(43-67)89-98-82(64-41-68(91(4,5)6)48-69(42-64)92(7,8)9)57-83(99-89)65-46-86-88-87(47-65)101(75-53-72(95(16,17)18)50-73(54-75)96(19,20)21)85-56-79-62(38-36-60-32-26-28-34-77(60)79)45-81(85)97(88)80-44-61-37-35-59-31-25-27-33-76(59)78(61)55-84(80)100(86)74-51-70(93(10,11)12)49-71(52-74)94(13,14)15/h22-57H,1-21H3
• InChIKey: WLDBHNSEWXPIDC-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.69
LogP ≤ 5	24.92
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 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The IUPAC name of 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 169072744) is 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene.

What is the SMILES notation for 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The canonical SMILES for 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is CC(C)(C)c1cc(-c2ccccc2)cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc6c(ccc7ccccc76)cc3B5c3cc5ccc6ccccc6c5cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1.

What is the InChIKey of 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

The InChIKey is WLDBHNSEWXPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H99BN4/c1-90(2,3)67-40-63(58-29-23-22-24-30-58)39-66(43-67)89-98-82(64-41-68(91(4,5)6)48-69(42-64)92(7,8)9)57-83(99-89)65-46-86-88-87(47-65)101(75-53-72(95(16,17)18)50-73(54-75)96(19,20)21)85-56-79-62(38-36-60-32-26-28-34-77(60)79)45-81(85)97(88)80-44-61-37-35-59-31-25-27-33-76(59)78(61)55-84(80)100(86)74-51-70(93(10,11)12)49-71(52-74)94(13,14)15/h22-57H,1-21H3.

What are the key properties of 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene has a molecular weight of 1319.69 g/mol, XLogP of 24.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene is sourced from PubChem (CID 169072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).