11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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

C90H73BN4S — CID 176628210

About 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 176628210) has the molecular formula C90H73BN4S and a molecular weight of 1253.48 g/mol. Its IUPAC name is 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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: 176628210
• Molecular Formula: C90H73BN4S
• Molecular Weight: 1253.48 g/mol
• Exact Mass: 1252.56
• IUPAC Name: 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2cccc3c2sc2ccccc23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C90H73BN4S/c1-88(2,3)60-49-59(50-61(52-60)89(4,5)6)58-43-48-77-74(51-58)91-73-47-44-64(93-76-40-23-20-34-68(76)71-46-45-70-67-33-19-22-39-75(67)92(85(70)86(71)93)63-31-17-12-18-32-63)55-79(73)95(84-65(56-27-13-10-14-28-56)36-25-37-66(84)57-29-15-11-16-30-57)81-54-62(90(7,8)9)53-80(83(81)91)94(77)78-41-26-38-72-69-35-21-24-42-82(69)96-87(72)78/h10-55H,1-9H3
• InChIKey: SXURBHSGWCLLSE-UHFFFAOYSA-N
• XLogP: 23.22
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.48
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 176628210) is 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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)c1cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2cccc3c2sc2ccccc23)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 SXURBHSGWCLLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H73BN4S/c1-88(2,3)60-49-59(50-61(52-60)89(4,5)6)58-43-48-77-74(51-58)91-73-47-44-64(93-76-40-23-20-34-68(76)71-46-45-70-67-33-19-22-39-75(67)92(85(70)86(71)93)63-31-17-12-18-32-63)55-79(73)95(84-65(56-27-13-10-14-28-56)36-25-37-66(84)57-29-15-11-16-30-57)81-54-62(90(7,8)9)53-80(83(81)91)94(77)78-41-26-38-72-69-35-21-24-42-82(69)96-87(72)78/h10-55H,1-9H3.

What are the key properties of 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 1253.48 g/mol, XLogP of 23.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-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 176628210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).