8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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

C91H69BN4 — CID 171611361

About 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 171611361) has the molecular formula C91H69BN4 and a molecular weight of 1229.39 g/mol. Its IUPAC name is 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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: 171611361
• Molecular Formula: C91H69BN4
• Molecular Weight: 1229.39 g/mol
• Exact Mass: 1228.56
• IUPAC Name: 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2cccc(C(C)(C)C)c2)c2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c(C)c1
• InChI: InChI=1S/C91H69BN4/c1-58-51-59(2)87(60(3)52-58)65-54-85-88-86(55-65)96(90-71(63-31-14-9-15-32-63)41-26-42-72(90)64-33-24-34-66(53-64)91(4,5)6)84-57-68(94-81-45-22-18-37-75(81)76-38-19-23-46-82(76)94)48-50-78(84)92(88)77-49-47-67(93-79-43-20-16-35-73(79)74-36-17-21-44-80(74)93)56-83(77)95(85)89-69(61-27-10-7-11-28-61)39-25-40-70(89)62-29-12-8-13-30-62/h7-57H,1-6H3
• InChIKey: FAKDTRAUROLUGJ-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.39
LogP ≤ 5	22.52
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 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 171611361) is 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2cccc(C(C)(C)C)c2)c2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c(C)c1.

What is the InChIKey of 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 FAKDTRAUROLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H69BN4/c1-58-51-59(2)87(60(3)52-58)65-54-85-88-86(55-65)96(90-71(63-31-14-9-15-32-63)41-26-42-72(90)64-33-24-34-66(53-64)91(4,5)6)84-57-68(94-81-45-22-18-37-75(81)76-38-19-23-46-82(76)94)48-50-78(84)92(88)77-49-47-67(93-79-43-20-16-35-73(79)74-36-17-21-44-80(74)93)56-83(77)95(85)89-69(61-27-10-7-11-28-61)39-25-40-70(89)62-29-12-8-13-30-62/h7-57H,1-6H3.

What are the key properties of 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 1229.39 g/mol, XLogP of 22.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(3-tert-butylphenyl)-6-phenylphenyl]-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 171611361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).