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

C103H88BN3 — CID 169073153

About 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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 169073153) has the molecular formula C103H88BN3 and a molecular weight of 1378.67 g/mol. Its IUPAC name is 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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: 169073153
• Molecular Formula: C103H88BN3
• Molecular Weight: 1378.67 g/mol
• Exact Mass: 1377.71
• IUPAC Name: 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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(-c2cc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc6c(ccc7ccccc76)cc3B5c3cc5ccc6ccccc6c5cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C103H88BN3/c1-100(2,3)81-47-79(48-82(61-81)101(4,5)6)93-57-77(58-94(105-93)80-49-83(102(7,8)9)62-84(50-80)103(10,11)12)78-59-97-99-98(60-78)107(86-53-75(67-33-21-15-22-34-67)46-76(54-86)68-35-23-16-24-36-68)96-64-90-72(44-42-70-38-26-28-40-88(70)90)56-92(96)104(99)91-55-71-43-41-69-37-25-27-39-87(69)89(71)63-95(91)106(97)85-51-73(65-29-17-13-18-30-65)45-74(52-85)66-31-19-14-20-32-66/h13-64H,1-12H3
• InChIKey: NUKGHNCONMOCOM-UHFFFAOYSA-N
• XLogP: 26.64
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1378.67
LogP ≤ 5	26.64
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_3', '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(3,5-diphenylphenyl)-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-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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 169073153) is 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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(-c2cc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc6c(ccc7ccccc76)cc3B5c3cc5ccc6ccccc6c5cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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 NUKGHNCONMOCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H88BN3/c1-100(2,3)81-47-79(48-82(61-81)101(4,5)6)93-57-77(58-94(105-93)80-49-83(102(7,8)9)62-84(50-80)103(10,11)12)78-59-97-99-98(60-78)107(86-53-75(67-33-21-15-22-34-67)46-76(54-86)68-35-23-16-24-36-68)96-64-90-72(44-42-70-38-26-28-40-88(70)90)56-92(96)104(99)91-55-71-43-41-69-37-25-27-39-87(69)89(71)63-95(91)106(97)85-51-73(65-29-17-13-18-30-65)45-74(52-85)66-31-19-14-20-32-66/h13-64H,1-12H3.

What are the key properties of 19-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-16,22-bis(3,5-diphenylphenyl)-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 1378.67 g/mol, XLogP of 26.64, 9 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(3,5-diphenylphenyl)-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 169073153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).