19-anthracen-2-yl-16,22-bis(3,5-ditert-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

C76H69BN2 — CID 170670096

About 19-anthracen-2-yl-16,22-bis(3,5-ditert-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-anthracen-2-yl-16,22-bis(3,5-ditert-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 170670096) has the molecular formula C76H69BN2 and a molecular weight of 1021.21 g/mol. Its IUPAC name is 19-anthracen-2-yl-16,22-bis(3,5-ditert-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-anthracen-2-yl-16,22-bis(3,5-ditert-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: 170670096
• Molecular Formula: C76H69BN2
• Molecular Weight: 1021.21 g/mol
• Exact Mass: 1020.56
• IUPAC Name: 19-anthracen-2-yl-16,22-bis(3,5-ditert-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)c1cc(N2c3cc(-c4ccc5cc6ccccc6cc5c4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H69BN2/c1-73(2,3)58-40-59(74(4,5)6)43-62(42-58)78-68-38-57(53-26-25-52-31-46-19-13-14-22-49(46)34-56(52)35-53)39-69-70(68)77(66-29-27-54-32-47-20-15-17-23-50(47)36-64(54)71(66)78)67-30-28-55-33-48-21-16-18-24-51(48)37-65(55)72(67)79(69)63-44-60(75(7,8)9)41-61(45-63)76(10,11)12/h13-45H,1-12H3
• InChIKey: XNNDMLWJUSCHQG-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.21
LogP ≤ 5	19.55
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'}

Frequently Asked Questions

What is the IUPAC name of 19-anthracen-2-yl-16,22-bis(3,5-ditert-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-anthracen-2-yl-16,22-bis(3,5-ditert-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 170670096) is 19-anthracen-2-yl-16,22-bis(3,5-ditert-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-anthracen-2-yl-16,22-bis(3,5-ditert-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-anthracen-2-yl-16,22-bis(3,5-ditert-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)c1cc(N2c3cc(-c4ccc5cc6ccccc6cc5c4)cc4c3B(c3ccc5cc6ccccc6cc5c32)c2ccc3cc5ccccc5cc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 19-anthracen-2-yl-16,22-bis(3,5-ditert-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 XNNDMLWJUSCHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H69BN2/c1-73(2,3)58-40-59(74(4,5)6)43-62(42-58)78-68-38-57(53-26-25-52-31-46-19-13-14-22-49(46)34-56(52)35-53)39-69-70(68)77(66-29-27-54-32-47-20-15-17-23-50(47)36-64(54)71(66)78)67-30-28-55-33-48-21-16-18-24-51(48)37-65(55)72(67)79(69)63-44-60(75(7,8)9)41-61(45-63)76(10,11)12/h13-45H,1-12H3.

What are the key properties of 19-anthracen-2-yl-16,22-bis(3,5-ditert-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-anthracen-2-yl-16,22-bis(3,5-ditert-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 1021.21 g/mol, XLogP of 19.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-anthracen-2-yl-16,22-bis(3,5-ditert-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 170670096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).