11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C104H91BN4OS — CID 176585867

About 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176585867) has the molecular formula C104H91BN4OS and a molecular weight of 1455.78 g/mol. Its IUPAC name is 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176585867
• Molecular Formula: C104H91BN4OS
• Molecular Weight: 1455.78 g/mol
• Exact Mass: 1454.70
• IUPAC Name: 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1c(-c5ccc6sc7ccccc7c6c5)cccc14)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C104H91BN4OS/c1-100(2,3)66-38-47-86-78(54-66)79-55-67(101(4,5)6)39-48-87(79)106(86)71-42-44-83-91(60-71)108(85-46-36-64(62-26-18-16-19-27-62)52-77(85)63-28-20-17-21-29-63)93-58-70(104(13,14)15)59-94-97(93)105(83)84-45-43-72(107-88-49-40-68(102(7,8)9)56-80(88)81-57-69(103(10,11)12)41-50-89(81)107)61-92(84)109(94)90-34-25-33-76-75-32-24-31-73(98(75)110-99(76)90)65-37-51-96-82(53-65)74-30-22-23-35-95(74)111-96/h16-61H,1-15H3
• InChIKey: GLPZUNMXWLWNNU-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 29.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.78
LogP ≤ 5	27.72
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 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176585867) is 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1c(-c5ccc6sc7ccccc7c6c5)cccc14)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is GLPZUNMXWLWNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H91BN4OS/c1-100(2,3)66-38-47-86-78(54-66)79-55-67(101(4,5)6)39-48-87(79)106(86)71-42-44-83-91(60-71)108(85-46-36-64(62-26-18-16-19-27-62)52-77(85)63-28-20-17-21-29-63)93-58-70(104(13,14)15)59-94-97(93)105(83)84-45-43-72(107-88-49-40-68(102(7,8)9)56-80(88)81-57-69(103(10,11)12)41-50-89(81)107)61-92(84)109(94)90-34-25-33-76-75-32-24-31-73(98(75)110-99(76)90)65-37-51-96-82(53-65)74-30-22-23-35-95(74)111-96/h16-61H,1-15H3.

What are the key properties of 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1455.78 g/mol, XLogP of 27.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(6-dibenzothiophen-2-yldibenzofuran-4-yl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176585867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).