14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C106H75BN6 — CID 174136661

About 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 174136661) has the molecular formula C106H75BN6 and a molecular weight of 1443.62 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 174136661
• Molecular Formula: C106H75BN6
• Molecular Weight: 1443.62 g/mol
• Exact Mass: 1442.61
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(N(c5ccccc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C106H75BN6/c1-106(2,3)74-64-89(72-36-13-6-14-37-72)105(90(65-74)73-38-15-7-16-39-73)113-100-67-79(110-95-52-27-21-44-85(95)86-45-22-28-53-96(86)110)61-63-92(100)107-91-62-60-78(108(75-40-17-8-18-41-75)76-56-58-77(59-57-76)109-93-50-25-19-42-83(93)84-43-20-26-51-94(84)109)66-99(91)112(104-81(70-32-9-4-10-33-70)48-31-49-82(104)71-34-11-5-12-35-71)101-68-80(69-102(113)103(101)107)111-97-54-29-23-46-87(97)88-47-24-30-55-98(88)111/h4-69H,1-3H3
• InChIKey: ISTIVLSSYQWRIJ-UHFFFAOYSA-N
• XLogP: 26.50
• TPSA: 24.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1443.62
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 174136661) is 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(N(c5ccccc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is ISTIVLSSYQWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H75BN6/c1-106(2,3)74-64-89(72-36-13-6-14-37-72)105(90(65-74)73-38-15-7-16-39-73)113-100-67-79(110-95-52-27-21-44-85(95)86-45-22-28-53-96(86)110)61-63-92(100)107-91-62-60-78(108(75-40-17-8-18-41-75)76-56-58-77(59-57-76)109-93-50-25-19-42-83(93)84-43-20-26-51-94(84)109)66-99(91)112(104-81(70-32-9-4-10-33-70)48-31-49-82(104)71-34-11-5-12-35-71)101-68-80(69-102(113)103(101)107)111-97-54-29-23-46-87(97)88-47-24-30-55-98(88)111/h4-69H,1-3H3.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1443.62 g/mol, XLogP of 26.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 174136661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).