11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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

C74H58BN3S — CID 176735965

About 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 176735965) has the molecular formula C74H58BN3S and a molecular weight of 1032.18 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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: 176735965
• Molecular Formula: C74H58BN3S
• Molecular Weight: 1032.18 g/mol
• Exact Mass: 1031.44
• IUPAC Name: 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)ccc2c1sc1ccccc12
• InChI: InChI=1S/C74H58BN3S/c1-5-6-29-60-65(43-40-59-58-32-18-21-37-70(58)79-73(59)60)77-67-47-53(76-63-35-19-16-30-56(63)57-31-17-20-36-64(57)76)39-41-61(67)75-62-44-51(48-23-10-7-11-24-48)38-42-66(62)78(69-46-52(74(2,3)4)45-68(77)71(69)75)72-54(49-25-12-8-13-26-49)33-22-34-55(72)50-27-14-9-15-28-50/h7-28,30-47H,5-6,29H2,1-4H3
• InChIKey: DGGICGCQHDWSII-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.18
LogP ≤ 5	18.88
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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 176735965) is 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)ccc2c1sc1ccccc12.

What is the InChIKey of 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 DGGICGCQHDWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58BN3S/c1-5-6-29-60-65(43-40-59-58-32-18-21-37-70(58)79-73(59)60)77-67-47-53(76-63-35-19-16-30-56(63)57-31-17-20-36-64(57)76)39-41-61(67)75-62-44-51(48-23-10-7-11-24-48)38-42-66(62)78(69-46-52(74(2,3)4)45-68(77)71(69)75)72-54(49-25-12-8-13-26-49)33-22-34-55(72)50-27-14-9-15-28-50/h7-28,30-47H,5-6,29H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 1032.18 g/mol, XLogP of 18.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(4-butyldibenzothiophen-3-yl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 176735965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).