14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene

C62H55BN2O — CID 174132557

About 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene

14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene (PubChem CID 174132557) has the molecular formula C62H55BN2O and a molecular weight of 854.95 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene
• PubChem CID: 174132557
• Molecular Formula: C62H55BN2O
• Molecular Weight: 854.95 g/mol
• Exact Mass: 854.44
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3oc5ccccc5c32)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(-c3ccccc3)cc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H55BN2O/c1-60(2,3)45-28-32-53(48(38-45)42-23-15-10-16-24-42)64-55-37-44(41-21-13-9-14-22-41)36-50-49-35-43(40-19-11-8-12-20-40)27-31-54(49)65(46-29-30-51-52(39-46)62(6,7)34-33-61(51,4)5)63(57(50)55)59-58(64)47-25-17-18-26-56(47)66-59/h8-32,35-39H,33-34H2,1-7H3
• InChIKey: QJYFHSPHSXMXTA-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.95
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 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene?

The IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene (CID 174132557) is 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene.

What is the SMILES notation for 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene?

The canonical SMILES for 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3oc5ccccc5c32)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(-c3ccccc3)cc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene?

The InChIKey is QJYFHSPHSXMXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55BN2O/c1-60(2,3)45-28-32-53(48(38-45)42-23-15-10-16-24-42)64-55-37-44(41-21-13-9-14-22-41)36-50-49-35-43(40-19-11-8-12-20-40)27-31-54(49)65(46-29-30-51-52(39-46)62(6,7)34-33-61(51,4)5)63(57(50)55)59-58(64)47-25-17-18-26-56(47)66-59/h8-32,35-39H,33-34H2,1-7H3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene?

14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene has a molecular weight of 854.95 g/mol, XLogP of 15.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene is sourced from PubChem (CID 174132557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).