4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene

C44H53BN2 — CID 168814071

About 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene

4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene (PubChem CID 168814071) has the molecular formula C44H53BN2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene
• PubChem CID: 168814071
• Molecular Formula: C44H53BN2
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.43
• IUPAC Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene
• SMILES: CC1=CC2C3B(c4cc(C(C)(C)C)ccc4N2c2ccc(C)cc2)C2C=C(C(C)(C)C)C=CC2N(c2ccc(C(C)(C)C)cc2)C3=C1
• InChI: InChI=1S/C44H53BN2/c1-28-12-18-33(19-13-28)46-37-22-16-31(43(6,7)8)26-35(37)45-36-27-32(44(9,10)11)17-23-38(36)47(40-25-29(2)24-39(46)41(40)45)34-20-14-30(15-21-34)42(3,4)5/h12-27,36,38-39,41H,1-11H3
• InChIKey: DRCSUXAAWUNJKB-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene?

The IUPAC name of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene (CID 168814071) is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene.

What is the SMILES notation for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene?

The canonical SMILES for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene is CC1=CC2C3B(c4cc(C(C)(C)C)ccc4N2c2ccc(C)cc2)C2C=C(C(C)(C)C)C=CC2N(c2ccc(C(C)(C)C)cc2)C3=C1.

What is the InChIKey of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene?

The InChIKey is DRCSUXAAWUNJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53BN2/c1-28-12-18-33(19-13-28)46-37-22-16-31(43(6,7)8)26-35(37)45-36-27-32(44(9,10)11)17-23-38(36)47(40-25-29(2)24-39(46)41(40)45)34-20-14-30(15-21-34)42(3,4)5/h12-27,36,38-39,41H,1-11H3.

What are the key properties of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene?

4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene has a molecular weight of 620.73 g/mol, XLogP of 10.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,10,12,16,18-heptaene is sourced from PubChem (CID 168814071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).