11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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

C94H81BN4S — CID 176628198

About 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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 176628198) has the molecular formula C94H81BN4S and a molecular weight of 1309.59 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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: 176628198
• Molecular Formula: C94H81BN4S
• Molecular Weight: 1309.59 g/mol
• Exact Mass: 1308.63
• IUPAC Name: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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)N(c2cccc4c2sc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H81BN4S/c1-91(2,3)62-49-61(50-63(52-62)92(4,5)6)60-43-47-76-81(51-60)98(80-41-28-38-73-70-37-24-27-42-85(70)100-90(73)80)83-55-65(94(10,11)12)56-84-86(83)95(76)77-48-44-67(57-82(77)99(84)87-74(58-29-16-13-17-30-58)53-64(93(7,8)9)54-75(87)59-31-18-14-19-32-59)97-79-40-26-23-36-69(79)72-46-45-71-68-35-22-25-39-78(68)96(88(71)89(72)97)66-33-20-15-21-34-66/h13-57H,1-12H3
• InChIKey: ULRBJUNSKRRCRH-UHFFFAOYSA-N
• XLogP: 24.52
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.59
LogP ≤ 5	24.52
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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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 176628198) is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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)N(c2cccc4c2sc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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 ULRBJUNSKRRCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H81BN4S/c1-91(2,3)62-49-61(50-63(52-62)92(4,5)6)60-43-47-76-81(51-60)98(80-41-28-38-73-70-37-24-27-42-85(70)100-90(73)80)83-55-65(94(10,11)12)56-84-86(83)95(76)77-48-44-67(57-82(77)99(84)87-74(58-29-16-13-17-30-58)53-64(93(7,8)9)54-75(87)59-31-18-14-19-32-59)97-79-40-26-23-36-69(79)72-46-45-71-68-35-22-25-39-78(68)96(88(71)89(72)97)66-33-20-15-21-34-66/h13-57H,1-12H3.

What are the key properties of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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 1309.59 g/mol, XLogP of 24.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-dibenzothiophen-4-yl-5-(3,5-ditert-butylphenyl)-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 176628198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).