19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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

C87H88BN3 — CID 169072955

About 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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

19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 169072955) has the molecular formula C87H88BN3 and a molecular weight of 1186.49 g/mol. Its IUPAC name is 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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: 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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: 169072955
• Molecular Formula: C87H88BN3
• Molecular Weight: 1186.49 g/mol
• Exact Mass: 1185.71
• IUPAC Name: 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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)c1ccc(N2c3cc(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C87H88BN3/c1-82(2,3)63-29-33-69(34-30-63)90-77-49-60(59-47-75(61-41-65(84(7,8)9)51-66(42-61)85(10,11)12)89-76(48-59)62-43-67(86(13,14)15)52-68(44-62)87(16,17)18)50-78-79(77)88(73-37-27-57-39-53-23-19-21-25-55(53)45-71(57)80(73)90)74-38-28-58-40-54-24-20-22-26-56(54)46-72(58)81(74)91(78)70-35-31-64(32-36-70)83(4,5)6/h19-52H,1-18H3
• InChIKey: FWNHCRHNXLETLA-UHFFFAOYSA-N
• XLogP: 22.56
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.49
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 169072955) is 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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)c1ccc(N2c3cc(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 FWNHCRHNXLETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H88BN3/c1-82(2,3)63-29-33-69(34-30-63)90-77-49-60(59-47-75(61-41-65(84(7,8)9)51-66(42-61)85(10,11)12)89-76(48-59)62-43-67(86(13,14)15)52-68(44-62)87(16,17)18)50-78-79(77)88(73-37-27-57-39-53-23-19-21-25-55(53)45-71(57)80(73)90)74-38-28-58-40-54-24-20-22-26-56(54)46-72(58)81(74)91(78)70-35-31-64(32-36-70)83(4,5)6/h19-52H,1-18H3.

What are the key properties of 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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?

19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 1186.49 g/mol, XLogP of 22.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(4-tert-butylphenyl)-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 169072955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).