11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C80H62BN3S — CID 176735756

About 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176735756) has the molecular formula C80H62BN3S and a molecular weight of 1108.28 g/mol. Its IUPAC name is 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176735756
• Molecular Formula: C80H62BN3S
• Molecular Weight: 1108.28 g/mol
• Exact Mass: 1107.48
• IUPAC Name: 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCCCc1ccc2c(sc3ccccc32)c1-c1c(-n2c3ccccc3c3ccccc32)ccc2c1Nc1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C80H62BN3S/c1-5-6-25-55-40-42-62-61-36-21-24-39-73(61)85-79(62)74(55)75-71(83-68-37-22-19-34-59(68)60-35-20-23-38-69(60)83)45-43-65-77(75)82-67-49-58(80(2,3)4)50-72-76(67)81(65)66-48-56(51-26-11-7-12-27-51)41-44-70(66)84(72)78-63(53-30-15-9-16-31-53)46-57(52-28-13-8-14-29-52)47-64(78)54-32-17-10-18-33-54/h7-24,26-50,82H,5-6,25H2,1-4H3
• InChIKey: XLUGNYBLTNRIRB-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.28
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176735756) is 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCCCc1ccc2c(sc3ccccc32)c1-c1c(-n2c3ccccc3c3ccccc32)ccc2c1Nc1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is XLUGNYBLTNRIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62BN3S/c1-5-6-25-55-40-42-62-61-36-21-24-39-73(61)85-79(62)74(55)75-71(83-68-37-22-19-34-59(68)60-35-20-23-38-69(60)83)45-43-65-77(75)82-67-49-58(80(2,3)4)50-72-76(67)81(65)66-48-56(51-26-11-7-12-27-51)41-44-70(66)84(72)78-63(53-30-15-9-16-31-53)46-57(52-28-13-8-14-29-52)47-64(78)54-32-17-10-18-33-54/h7-24,26-50,82H,5-6,25H2,1-4H3.

What are the key properties of 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1108.28 g/mol, XLogP of 20.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-16-(3-butyldibenzothiophen-4-yl)-17-carbazol-9-yl-4-phenyl-8-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176735756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).