8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene

C94H83BN4 — CID 176736040

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene

8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene (PubChem CID 176736040) has the molecular formula C94H83BN4 and a molecular weight of 1279.54 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene
• PubChem CID: 176736040
• Molecular Formula: C94H83BN4
• Molecular Weight: 1279.54 g/mol
• Exact Mass: 1278.67
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene
• SMILES: CCCCCCc1cc(-c2ccccc2)cc(CCCCCC)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4ccccc4)cc1c32
• InChI: InChI=1S/C94H83BN4/c1-6-8-10-16-42-68-56-70(64-34-18-12-19-35-64)57-69(43-17-11-9-7-2)92(68)98-87-62-73(96-83-48-30-26-44-75(83)76-45-27-31-49-84(76)96)52-54-81(87)95-82-55-53-74(97-85-50-32-28-46-77(85)78-47-29-33-51-86(78)97)63-88(82)99(90-59-71(58-89(98)91(90)95)65-36-20-13-21-37-65)93-79(66-38-22-14-23-39-66)60-72(94(3,4)5)61-80(93)67-40-24-15-25-41-67/h12-15,18-41,44-63H,6-11,16-17,42-43H2,1-5H3
• InChIKey: DFBJPAYYSYSDBS-UHFFFAOYSA-N
• XLogP: 24.17
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.54
LogP ≤ 5	24.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene?

The IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene (CID 176736040) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene.

What is the SMILES notation for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene?

The canonical SMILES for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene is CCCCCCc1cc(-c2ccccc2)cc(CCCCCC)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4ccccc4)cc1c32.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene?

The InChIKey is DFBJPAYYSYSDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H83BN4/c1-6-8-10-16-42-68-56-70(64-34-18-12-19-35-64)57-69(43-17-11-9-7-2)92(68)98-87-62-73(96-83-48-30-26-44-75(83)76-45-27-31-49-84(76)96)52-54-81(87)95-82-55-53-74(97-85-50-32-28-46-77(85)78-47-29-33-51-86(78)97)63-88(82)99(90-59-71(58-89(98)91(90)95)65-36-20-13-21-37-65)93-79(66-38-22-14-23-39-66)60-72(94(3,4)5)61-80(93)67-40-24-15-25-41-67/h12-15,18-41,44-63H,6-11,16-17,42-43H2,1-5H3.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene?

8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene has a molecular weight of 1279.54 g/mol, XLogP of 24.17, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dihexyl-4-phenylphenyl)-11-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-nonaene is sourced from PubChem (CID 176736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).