4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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

C92H71BN4 — CID 171443574

About 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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

4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 171443574) has the molecular formula C92H71BN4 and a molecular weight of 1243.42 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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: 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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: 171443574
• Molecular Formula: C92H71BN4
• Molecular Weight: 1243.42 g/mol
• Exact Mass: 1242.58
• IUPAC Name: 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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)c1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C92H71BN4/c1-91(2,3)65-50-53-83-79(58-65)93-78-52-51-68(94-80-47-25-22-40-72(80)73-41-23-26-48-81(73)94)59-84(78)97(90-76(62-34-16-9-17-35-62)56-66(92(4,5)6)57-77(90)63-36-18-10-19-37-63)86-55-64(71-45-29-46-75-74-42-24-27-49-82(74)95(89(71)75)67-38-20-11-21-39-67)54-85(87(86)93)96(83)88-69(60-30-12-7-13-31-60)43-28-44-70(88)61-32-14-8-15-33-61/h7-59H,1-6H3
• InChIKey: VCKKOZOBWWEHOD-UHFFFAOYSA-N
• XLogP: 22.89
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1243.42
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 171443574) is 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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)c1ccc2c(c1)B1c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 VCKKOZOBWWEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H71BN4/c1-91(2,3)65-50-53-83-79(58-65)93-78-52-51-68(94-80-47-25-22-40-72(80)73-41-23-26-48-81(73)94)59-84(78)97(90-76(62-34-16-9-17-35-62)56-66(92(4,5)6)57-77(90)63-36-18-10-19-37-63)86-55-64(71-45-29-46-75-74-42-24-27-49-82(74)95(89(71)75)67-38-20-11-21-39-67)54-85(87(86)93)96(83)88-69(60-30-12-7-13-31-60)43-28-44-70(88)61-32-14-8-15-33-61/h7-59H,1-6H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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?

4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 1243.42 g/mol, XLogP of 22.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-1-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 171443574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).