11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C82H76BN3 — CID 176735610

About 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176735610) has the molecular formula C82H76BN3 and a molecular weight of 1114.34 g/mol. Its IUPAC name is 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176735610
• Molecular Formula: C82H76BN3
• Molecular Weight: 1114.34 g/mol
• Exact Mass: 1113.61
• IUPAC Name: 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• SMILES: CCCCc1cc(CCCC)c(-c2cc(-c3ccccc3)cc3c2Nc2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5ccccc53)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(CCCC)c1
• InChI: InChI=1S/C82H76BN3/c1-7-10-29-55-46-60(30-11-8-2)78(61(47-55)31-12-9-3)70-50-63(57-34-19-14-20-35-57)51-72-80(70)84-73-52-64(82(4,5)6)53-77-79(73)83(72)71-45-44-65(85-74-42-27-25-40-66(74)67-41-26-28-43-75(67)85)54-76(71)86(77)81-68(58-36-21-15-22-37-58)48-62(56-32-17-13-18-33-56)49-69(81)59-38-23-16-24-39-59/h13-28,32-54,84H,7-12,29-31H2,1-6H3
• InChIKey: QVRRQJMSKFCCOS-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.34
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	1
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-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 176735610) is 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is CCCCc1cc(CCCC)c(-c2cc(-c3ccccc3)cc3c2Nc2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5ccccc53)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(CCCC)c1.

What is the InChIKey of 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is QVRRQJMSKFCCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H76BN3/c1-7-10-29-55-46-60(30-11-8-2)78(61(47-55)31-12-9-3)70-50-63(57-34-19-14-20-35-57)51-72-80(70)84-73-52-64(82(4,5)6)53-77-79(73)83(72)71-45-44-65(85-74-42-27-25-40-66(74)67-41-26-28-43-75(67)85)54-76(71)86(77)81-68(58-36-21-15-22-37-58)48-62(56-32-17-13-18-33-56)49-69(81)59-38-23-16-24-39-59/h13-28,32-54,84H,7-12,29-31H2,1-6H3.

What are the key properties of 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1114.34 g/mol, XLogP of 20.80, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-17-carbazol-9-yl-4-phenyl-6-(2,4,6-tributylphenyl)-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176735610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).