16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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

C78H69BN2 — CID 170670271

About 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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-pyren-2-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 170670271) has the molecular formula C78H69BN2 and a molecular weight of 1045.24 g/mol. Its IUPAC name is 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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-pyren-2-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: 170670271
• Molecular Formula: C78H69BN2
• Molecular Weight: 1045.24 g/mol
• Exact Mass: 1044.56
• IUPAC Name: 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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(N2c3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C78H69BN2/c1-75(2,3)58-40-59(76(4,5)6)43-62(42-58)80-68-38-57(56-34-54-26-24-46-22-17-23-47-25-27-55(35-56)71(54)70(46)47)39-69-72(68)79(66-30-28-52-32-48-18-13-15-20-50(48)36-64(52)73(66)80)67-31-29-53-33-49-19-14-16-21-51(49)37-65(53)74(67)81(69)63-44-60(77(7,8)9)41-61(45-63)78(10,11)12/h13-45H,1-12H3
• InChIKey: BFJBZGFLFRPUIS-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.24
LogP ≤ 5	20.14
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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-pyren-2-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 170670271) is 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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-pyren-2-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-pyren-2-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(N2c3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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 BFJBZGFLFRPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H69BN2/c1-75(2,3)58-40-59(76(4,5)6)43-62(42-58)80-68-38-57(56-34-54-26-24-46-22-17-23-47-25-27-55(35-56)71(54)70(46)47)39-69-72(68)79(66-30-28-52-32-48-18-13-15-20-50(48)36-64(52)73(66)80)67-31-29-53-33-49-19-14-16-21-51(49)37-65(53)74(67)81(69)63-44-60(77(7,8)9)41-61(45-63)78(10,11)12/h13-45H,1-12H3.

What are the key properties of 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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-pyren-2-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 1045.24 g/mol, XLogP of 20.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(3,5-ditert-butylphenyl)-19-pyren-2-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 170670271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).