8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C94H75BN4 — CID 171611450

About 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171611450) has the molecular formula C94H75BN4 and a molecular weight of 1287.57 g/mol. Its IUPAC name is 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 171611450
• Molecular Formula: C94H75BN4
• Molecular Weight: 1287.57 g/mol
• Exact Mass: 1286.71
• IUPAC Name: 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc(C(C)C)cc3C(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C94H75BN4/c1-60(2)66-47-52-71(80(55-66)61(3)4)67-56-89-91-90(57-67)99(93-74(64-31-15-10-16-32-64)39-26-40-75(93)65-45-48-68(49-46-65)94(5,6)7)88-59-70(97-85-43-23-19-35-78(85)79-36-20-24-44-86(79)97)51-54-82(88)95(91)81-53-50-69(96-83-41-21-17-33-76(83)77-34-18-22-42-84(77)96)58-87(81)98(89)92-72(62-27-11-8-12-28-62)37-25-38-73(92)63-29-13-9-14-30-63/h8-61H,1-7H3/i17D,18D,19D,20D,21D,22D,23D,24D,33D,34D,35D,36D,41D,42D,43D,44D
• InChIKey: LBBXPXNSFZPGJI-XMOONDLLSA-N
• XLogP: 23.84
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.57
LogP ≤ 5	23.84
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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171611450) is 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc(C(C)C)cc3C(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 LBBXPXNSFZPGJI-XMOONDLLSA-N. The full InChI is InChI=1S/C94H75BN4/c1-60(2)66-47-52-71(80(55-66)61(3)4)67-56-89-91-90(57-67)99(93-74(64-31-15-10-16-32-64)39-26-40-75(93)65-45-48-68(49-46-65)94(5,6)7)88-59-70(97-85-43-23-19-35-78(85)79-36-20-24-44-86(79)97)51-54-82(88)95(91)81-53-50-69(96-83-41-21-17-33-76(83)77-34-18-22-42-84(77)96)58-87(81)98(89)92-72(62-27-11-8-12-28-62)37-25-38-73(92)63-29-13-9-14-30-63/h8-61H,1-7H3/i17D,18D,19D,20D,21D,22D,23D,24D,33D,34D,35D,36D,41D,42D,43D,44D.

What are the key properties of 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1287.57 g/mol, XLogP of 23.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171611450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).