11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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

C111H100BN3 — CID 176873749

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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 176873749) has the molecular formula C111H100BN3 and a molecular weight of 1486.85 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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: 176873749
• Molecular Formula: C111H100BN3
• Molecular Weight: 1486.85 g/mol
• Exact Mass: 1485.80
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5cc6c(cc53)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C111H100BN3/c1-106(2,3)79-58-76(59-80(61-79)107(4,5)6)75-54-56-95-99(60-75)114(104-87(71-38-22-16-23-39-71)62-81(108(7,8)9)63-88(104)72-40-24-17-25-41-72)101-66-83(110(13,14)15)67-102-103(101)112(95)96-57-55-84(68-100(96)115(102)105-89(73-42-26-18-27-43-73)64-82(109(10,11)12)65-90(105)74-44-28-19-29-45-74)113-97-53-37-35-51-86(97)92-69-91-85-50-34-36-52-93(85)111(94(91)70-98(92)113,77-46-30-20-31-47-77)78-48-32-21-33-49-78/h16-70H,1-15H3
• InChIKey: MNBGPEUEKOMZNY-UHFFFAOYSA-N
• XLogP: 28.05
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1486.85
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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 176873749) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5cc6c(cc53)C(c3ccccc3)(c3ccccc3)c3ccccc3-6)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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 MNBGPEUEKOMZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H100BN3/c1-106(2,3)79-58-76(59-80(61-79)107(4,5)6)75-54-56-95-99(60-75)114(104-87(71-38-22-16-23-39-71)62-81(108(7,8)9)63-88(104)72-40-24-17-25-41-72)101-66-83(110(13,14)15)67-102-103(101)112(95)96-57-55-84(68-100(96)115(102)105-89(73-42-26-18-27-43-73)64-82(109(10,11)12)65-90(105)74-44-28-19-29-45-74)113-97-53-37-35-51-86(97)92-69-91-85-50-34-36-52-93(85)111(94(91)70-98(92)113,77-46-30-20-31-47-77)78-48-32-21-33-49-78/h16-70H,1-15H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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 1486.85 g/mol, XLogP of 28.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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 176873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).