19-(6-tert-butylpyren-2-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

C82H77BN2 — CID 170670181

About 19-(6-tert-butylpyren-2-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-(6-tert-butylpyren-2-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 170670181) has the molecular formula C82H77BN2 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 19-(6-tert-butylpyren-2-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-(6-tert-butylpyren-2-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: 170670181
• Molecular Formula: C82H77BN2
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.62
• IUPAC Name: 19-(6-tert-butylpyren-2-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(N2c3cc4c(ccc5ccccc54)cc3B3c4cc5ccc6ccccc6c5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc6ccc7ccc(C(C)(C)C)c8ccc(c5)c6c78)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C82H77BN2/c1-78(2,3)57-40-58(79(4,5)6)43-61(42-57)84-71-46-66-51(27-24-48-20-16-18-22-63(48)66)36-69(71)83-70-37-52-28-25-49-21-17-19-23-64(49)67(52)47-72(70)85(62-44-59(80(7,8)9)41-60(45-62)81(10,11)12)74-39-56(38-73(84)77(74)83)55-34-53-29-26-50-31-33-68(82(13,14)15)65-32-30-54(35-55)75(53)76(50)65/h16-47H,1-15H3
• InChIKey: YPGCLQFDQLNRPG-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(6-tert-butylpyren-2-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-(6-tert-butylpyren-2-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 170670181) is 19-(6-tert-butylpyren-2-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-(6-tert-butylpyren-2-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-(6-tert-butylpyren-2-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(N2c3cc4c(ccc5ccccc54)cc3B3c4cc5ccc6ccccc6c5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc6ccc7ccc(C(C)(C)C)c8ccc(c5)c6c78)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 19-(6-tert-butylpyren-2-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 YPGCLQFDQLNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H77BN2/c1-78(2,3)57-40-58(79(4,5)6)43-61(42-57)84-71-46-66-51(27-24-48-20-16-18-22-63(48)66)36-69(71)83-70-37-52-28-25-49-21-17-19-23-64(49)67(52)47-72(70)85(62-44-59(80(7,8)9)41-60(45-62)81(10,11)12)74-39-56(38-73(84)77(74)83)55-34-53-29-26-50-31-33-68(82(13,14)15)65-32-30-54(35-55)75(53)76(50)65/h16-47H,1-15H3.

What are the key properties of 19-(6-tert-butylpyren-2-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-(6-tert-butylpyren-2-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 1101.34 g/mol, XLogP of 21.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(6-tert-butylpyren-2-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 170670181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).