4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine

C66H68BN3 — CID 167394023

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine

4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine (PubChem CID 167394023) has the molecular formula C66H68BN3 and a molecular weight of 914.10 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine
• PubChem CID: 167394023
• Molecular Formula: C66H68BN3
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.55
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine
• SMILES: CC1(C)Cc2cc3c(cc2C1)N(Cc1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C66H68BN3/c1-63(2,3)48-29-32-53(33-30-48)70-58-34-31-50(65(7,8)9)38-57(58)67-56-35-46-41-66(10,11)42-47(46)36-59(56)68(43-45-27-28-49(64(4,5)6)37-55(45)44-21-15-12-16-22-44)60-39-54(40-61(70)62(60)67)69(51-23-17-13-18-24-51)52-25-19-14-20-26-52/h12-40H,41-43H2,1-11H3
• InChIKey: UKYYQPRETQDCIN-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	15.79
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 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine (CID 167394023) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine is CC1(C)Cc2cc3c(cc2C1)N(Cc1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine?

The InChIKey is UKYYQPRETQDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68BN3/c1-63(2,3)48-29-32-53(33-30-48)70-58-34-31-50(65(7,8)9)38-57(58)67-56-35-46-41-66(10,11)42-47(46)36-59(56)68(43-45-27-28-49(64(4,5)6)37-55(45)44-21-15-12-16-22-44)60-39-54(40-61(70)62(60)67)69(51-23-17-13-18-24-51)52-25-19-14-20-26-52/h12-40H,41-43H2,1-11H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine?

4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine has a molecular weight of 914.10 g/mol, XLogP of 15.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-14-[(4-tert-butyl-2-phenylphenyl)methyl]-19,19-dimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-11-amine is sourced from PubChem (CID 167394023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).