11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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

C99H92BN3 — CID 176873768

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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 176873768) has the molecular formula C99H92BN3 and a molecular weight of 1334.66 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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: 176873768
• Molecular Formula: C99H92BN3
• Molecular Weight: 1334.66 g/mol
• Exact Mass: 1333.74
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5c6c(ccc53)-c3ccccc3C6(c3ccccc3)c3ccccc3)cc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C99H92BN3/c1-94(2,3)69-45-51-84(78(58-69)63-32-20-16-21-33-63)102-87-56-65(66-54-71(96(7,8)9)57-72(55-66)97(10,11)12)44-49-81(87)100-82-50-47-74(62-88(82)103(90-61-73(98(13,14)15)60-89(102)93(90)100)85-52-46-70(95(4,5)6)59-79(85)64-34-22-17-23-35-64)101-83-43-31-29-41-77(83)91-86(101)53-48-76-75-40-28-30-42-80(75)99(92(76)91,67-36-24-18-25-37-67)68-38-26-19-27-39-68/h16-62H,1-15H3
• InChIKey: ZSJAGXPUZYQKJS-UHFFFAOYSA-N
• XLogP: 24.72
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.66
LogP ≤ 5	24.72
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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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 176873768) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5c6c(ccc53)-c3ccccc3C6(c3ccccc3)c3ccccc3)cc2N4c2ccc(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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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 ZSJAGXPUZYQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H92BN3/c1-94(2,3)69-45-51-84(78(58-69)63-32-20-16-21-33-63)102-87-56-65(66-54-71(96(7,8)9)57-72(55-66)97(10,11)12)44-49-81(87)100-82-50-47-74(62-88(82)103(90-61-73(98(13,14)15)60-89(102)93(90)100)85-52-46-70(95(4,5)6)59-79(85)64-34-22-17-23-35-64)101-83-43-31-29-41-77(83)91-86(101)53-48-76-75-40-28-30-42-80(75)99(92(76)91,67-36-24-18-25-37-67)68-38-26-19-27-39-68/h16-62H,1-15H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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 1334.66 g/mol, XLogP of 24.72, 8 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-phenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(12,12-diphenylindeno[1,2-c]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 176873768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).