7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene

C53H51BN2O — CID 170689917

About 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene

7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene (PubChem CID 170689917) has the molecular formula C53H51BN2O and a molecular weight of 742.82 g/mol. Its IUPAC name is 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene
• PubChem CID: 170689917
• Molecular Formula: C53H51BN2O
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.41
• IUPAC Name: 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene
• SMILES: Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1cc(C(C)(C)C)cc3c1B2c1oc2ccccc2c1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C53H51BN2O/c1-32-18-14-15-21-38(32)45-42-30-35(52(5,6)7)29-41-40-28-36(53(8,9)10)31-43-46(40)54(56(48(41)42)47(45)33-19-12-11-13-20-33)50-49(39-22-16-17-23-44(39)57-50)55(43)37-26-24-34(25-27-37)51(2,3)4/h11-31H,1-10H3
• InChIKey: RISORXLHVNHKFE-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene?

The IUPAC name of 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene (CID 170689917) is 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene.

What is the SMILES notation for 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene?

The canonical SMILES for 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene is Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1cc(C(C)(C)C)cc3c1B2c1oc2ccccc2c1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene?

The InChIKey is RISORXLHVNHKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BN2O/c1-32-18-14-15-21-38(32)45-42-30-35(52(5,6)7)29-41-40-28-36(53(8,9)10)31-43-46(40)54(56(48(41)42)47(45)33-19-12-11-13-20-33)50-49(39-22-16-17-23-44(39)57-50)55(43)37-26-24-34(25-27-37)51(2,3)4/h11-31H,1-10H3.

What are the key properties of 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene?

7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene has a molecular weight of 742.82 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene is sourced from PubChem (CID 170689917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).