16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene

C84H85BN4 — CID 169072690

About 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene

16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene (PubChem CID 169072690) has the molecular formula C84H85BN4 and a molecular weight of 1161.44 g/mol. Its IUPAC name is 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
• PubChem CID: 169072690
• Molecular Formula: C84H85BN4
• Molecular Weight: 1161.44 g/mol
• Exact Mass: 1160.69
• IUPAC Name: 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(ccc6cc7ccccc7cc36)B5c3ccc5cc6ccccc6cc5c3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc3n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H85BN4/c1-79(2,3)58-37-57(38-59(43-58)80(4,5)6)78-86-71-30-24-23-29-66(71)75(87-78)56-41-72-74-73(42-56)89(65-48-62(83(13,14)15)45-63(49-65)84(16,17)18)77-68-40-53-28-22-20-26-51(53)36-55(68)32-34-70(77)85(74)69-33-31-54-35-50-25-19-21-27-52(50)39-67(54)76(69)88(72)64-46-60(81(7,8)9)44-61(47-64)82(10,11)12/h19-49H,1-18H3
• InChIKey: AKBHKEPWLUSFRH-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.44
LogP ≤ 5	21.44
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(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The IUPAC name of 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene (CID 169072690) is 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene.

What is the SMILES notation for 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The canonical SMILES for 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene is CC(C)(C)c1cc(-c2nc(-c3cc4c5c(c3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c(ccc6cc7ccccc7cc36)B5c3ccc5cc6ccccc6cc5c3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc3n2)cc(C(C)(C)C)c1.

What is the InChIKey of 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

The InChIKey is AKBHKEPWLUSFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H85BN4/c1-79(2,3)58-37-57(38-59(43-58)80(4,5)6)78-86-71-30-24-23-29-66(71)75(87-78)56-41-72-74-73(42-56)89(65-48-62(83(13,14)15)45-63(49-65)84(16,17)18)77-68-40-53-28-22-20-26-51(53)36-55(68)32-34-70(77)85(74)69-33-31-54-35-50-25-19-21-27-52(50)39-67(54)76(69)88(72)64-46-60(81(7,8)9)44-61(47-64)82(10,11)12/h19-49H,1-18H3.

What are the key properties of 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene?

16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene has a molecular weight of 1161.44 g/mol, XLogP of 21.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(3,5-ditert-butylphenyl)-19-[2-(3,5-ditert-butylphenyl)quinazolin-4-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene is sourced from PubChem (CID 169072690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).