11-tert-butyl-14-(1-butyldibenzothiophen-2-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 176735895

About 11-tert-butyl-14-(1-butyldibenzothiophen-2-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-14-(1-butyldibenzothiophen-2-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 176735895) has the molecular formula C80H62BN3S and a molecular weight of 1108.28 g/mol. Its IUPAC name is 11-tert-butyl-14-(1-butyldibenzothiophen-2-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-14-(1-butyldibenzothiophen-2-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: 176735895
• Molecular Formula: C80H62BN3S
• Molecular Weight: 1108.28 g/mol
• Exact Mass: 1107.48
• IUPAC Name: 11-tert-butyl-14-(1-butyldibenzothiophen-2-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: CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12
• InChI: InChI=1S/C80H62BN3S/c1-5-6-33-62-70(44-45-76-77(62)63-36-21-24-39-75(63)85-76)83-72-51-59(82-68-37-22-19-34-60(68)61-35-20-23-38-69(61)82)41-42-66(72)81-67-48-56(52-25-11-7-12-26-52)40-43-71(67)84(74-50-58(80(2,3)4)49-73(83)78(74)81)79-64(54-29-15-9-16-30-54)46-57(53-27-13-8-14-28-53)47-65(79)55-31-17-10-18-32-55/h7-32,34-51H,5-6,33H2,1-4H3
• InChIKey: XRSHYBNDODQJHO-UHFFFAOYSA-N
• XLogP: 20.54
• TPSA: 11.41 Ų
• 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	20.54
H-Bond Donors ≤ 5	0
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-14-(1-butyldibenzothiophen-2-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-14-(1-butyldibenzothiophen-2-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 176735895) is 11-tert-butyl-14-(1-butyldibenzothiophen-2-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-14-(1-butyldibenzothiophen-2-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-14-(1-butyldibenzothiophen-2-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 CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12.

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

What are the key properties of 11-tert-butyl-14-(1-butyldibenzothiophen-2-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-14-(1-butyldibenzothiophen-2-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 20.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(1-butyldibenzothiophen-2-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 176735895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).