19-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

C76H69BN2 — CID 170670202

About 19-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene

19-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (PubChem CID 170670202) 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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
• PubChem CID: 170670202
• 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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6cc7ccccc7cc6c5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H69BN2/c1-73(2,3)56-38-57(74(4,5)6)41-60(40-56)78-68-34-52-29-25-46-19-15-17-23-62(46)64(52)44-66(68)77-67-45-65-53(30-26-47-20-16-18-24-63(47)65)35-69(67)79(61-42-58(75(7,8)9)39-59(43-61)76(10,11)12)71-37-55(36-70(78)72(71)77)51-28-27-50-31-48-21-13-14-22-49(48)32-54(50)33-51/h13-45H,1-12H3
• InChIKey: KRDGUSSMMZIGMN-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene (CID 170670202) is 19-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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(N2c3cc4ccc5ccccc5c4cc3B3c4cc5c(ccc6ccccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6cc7ccccc7cc6c5)cc2c43)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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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 KRDGUSSMMZIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H69BN2/c1-73(2,3)56-38-57(74(4,5)6)41-60(40-56)78-68-34-52-29-25-46-19-15-17-23-62(46)64(52)44-66(68)77-67-45-65-53(30-26-47-20-16-18-24-63(47)65)35-69(67)79(61-42-58(75(7,8)9)39-59(43-61)76(10,11)12)71-37-55(36-70(78)72(71)77)51-28-27-50-31-48-21-13-14-22-49(48)32-54(50)33-51/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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene?

19-anthracen-2-yl-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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 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[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]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 170670202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).