14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene

C62H47BN2O2S2 — CID 171049849

About 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene

14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene (PubChem CID 171049849) has the molecular formula C62H47BN2O2S2 and a molecular weight of 927.02 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene
• PubChem CID: 171049849
• Molecular Formula: C62H47BN2O2S2
• Molecular Weight: 927.02 g/mol
• Exact Mass: 926.32
• IUPAC Name: 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCO4)B3c1cc(-c3ccc4c(c3)sc3ccccc34)ccc1N2c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C62H47BN2O2S2/c1-35-27-51-58-52(28-35)65(59-36(2)29-42(30-37(59)3)62(4,5)6)60-48(24-26-53-61(60)67-34-66-53)63(58)49-31-39(41-18-23-47-45-12-8-10-14-55(45)69-57(47)33-41)19-25-50(49)64(51)43-20-15-38(16-21-43)40-17-22-46-44-11-7-9-13-54(44)68-56(46)32-40/h7-33H,34H2,1-6H3
• InChIKey: AZCKZSYPGQVVQF-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.02
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

The IUPAC name of 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene (CID 171049849) is 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCO4)B3c1cc(-c3ccc4c(c3)sc3ccccc34)ccc1N2c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

The InChIKey is AZCKZSYPGQVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN2O2S2/c1-35-27-51-58-52(28-35)65(59-36(2)29-42(30-37(59)3)62(4,5)6)60-48(24-26-53-61(60)67-34-66-53)63(58)49-31-39(41-18-23-47-45-12-8-10-14-55(45)69-57(47)33-41)19-25-50(49)64(51)43-20-15-38(16-21-43)40-17-22-46-44-11-7-9-13-54(44)68-56(46)32-40/h7-33H,34H2,1-6H3.

What are the key properties of 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene has a molecular weight of 927.02 g/mol, XLogP of 15.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene is sourced from PubChem (CID 171049849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).