8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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

C96H79BN4 — CID 171423574

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 171423574) has the molecular formula C96H79BN4 and a molecular weight of 1319.65 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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: 171423574
• Molecular Formula: C96H79BN4
• Molecular Weight: 1319.65 g/mol
• Exact Mass: 1318.77
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc(C(C)(C)C)cc4)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C96H79BN4/c1-94(2,3)68-48-46-62(47-49-68)67-54-89-91-90(55-67)101(93-79(65-34-18-12-19-35-65)58-70(96(7,8)9)59-80(93)66-36-20-13-21-37-66)88-61-72(99-85-44-28-24-40-75(85)76-41-25-29-45-86(76)99)51-53-82(88)97(91)81-52-50-71(98-83-42-26-22-38-73(83)74-39-23-27-43-84(74)98)60-87(81)100(89)92-77(63-30-14-10-15-31-63)56-69(95(4,5)6)57-78(92)64-32-16-11-17-33-64/h10-61H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,50D,51D,52D,53D
• InChIKey: GILKZSCOGSTVSS-JKRIBVBWSA-N
• XLogP: 24.19
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.65
LogP ≤ 5	24.19
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 171423574) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc(C(C)(C)C)cc4)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 GILKZSCOGSTVSS-JKRIBVBWSA-N. The full InChI is InChI=1S/C96H79BN4/c1-94(2,3)68-48-46-62(47-49-68)67-54-89-91-90(55-67)101(93-79(65-34-18-12-19-35-65)58-70(96(7,8)9)59-80(93)66-36-20-13-21-37-66)88-61-72(99-85-44-28-24-40-75(85)76-41-25-29-45-86(76)99)51-53-82(88)97(91)81-52-50-71(98-83-42-26-22-38-73(83)74-39-23-27-43-84(74)98)60-87(81)100(89)92-77(63-30-14-10-15-31-63)56-69(95(4,5)6)57-78(92)64-32-16-11-17-33-64/h10-61H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,50D,51D,52D,53D.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 1319.65 g/mol, XLogP of 24.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 171423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).