14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C62H47BN2O2S2 — CID 171049395

About 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 171049395) 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-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 171049395
• 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-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)sc3ccccc35)ccc1N2c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1)OCO4
• InChI: InChI=1S/C62H47BN2O2S2/c1-35-25-52-60-53(26-35)65(61-36(2)27-42(28-37(61)3)62(4,5)6)51-33-55-54(66-34-67-55)32-49(51)63(60)48-29-39(41-18-23-47-45-12-8-10-14-57(45)69-59(47)31-41)19-24-50(48)64(52)43-20-15-38(16-21-43)40-17-22-46-44-11-7-9-13-56(44)68-58(46)30-40/h7-33H,34H2,1-6H3
• InChIKey: WCVHAPVWPUVPJX-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-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 171049395) is 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-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-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)sc3ccccc35)ccc1N2c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1)OCO4.

What is the InChIKey of 14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is WCVHAPVWPUVPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN2O2S2/c1-35-25-52-60-53(26-35)65(61-36(2)27-42(28-37(61)3)62(4,5)6)51-33-55-54(66-34-67-55)32-49(51)63(60)48-29-39(41-18-23-47-45-12-8-10-14-57(45)69-59(47)31-41)19-24-50(48)64(52)43-20-15-38(16-21-43)40-17-22-46-44-11-7-9-13-56(44)68-58(46)30-40/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-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-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-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 171049395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).