3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile

C91H74BN5 — CID 176649058

About 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile

3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile (PubChem CID 176649058) has the molecular formula C91H74BN5 and a molecular weight of 1256.49 g/mol. Its IUPAC name is 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile
• PubChem CID: 176649058
• Molecular Formula: C91H74BN5
• Molecular Weight: 1256.49 g/mol
• Exact Mass: 1255.65
• IUPAC Name: 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3cccc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(C#N)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C91H74BN5/c1-89(2,3)67-30-24-29-61(46-67)66-52-86-88-87(53-66)97(73-49-63(59-25-12-10-13-26-59)45-64(50-73)60-27-14-11-15-28-60)85-56-70(94-80-35-20-16-31-74(80)75-32-17-21-36-81(75)94)40-42-79(85)92(88)78-41-39-62(65-47-68(90(4,5)6)54-69(48-65)91(7,8)9)51-84(78)96(86)72-44-58(57-93)43-71(55-72)95-82-37-22-18-33-76(82)77-34-19-23-38-83(77)95/h10-56H,1-9H3/i16D,17D,20D,21D,31D,32D,35D,36D
• InChIKey: BUTQNABNYCJMCT-ZVOPMRDESA-N
• XLogP: 22.40
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1256.49
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

The IUPAC name of 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile (CID 176649058) is 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

The canonical SMILES for 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3cccc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(C#N)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

The InChIKey is BUTQNABNYCJMCT-ZVOPMRDESA-N. The full InChI is InChI=1S/C91H74BN5/c1-89(2,3)67-30-24-29-61(46-67)66-52-86-88-87(53-66)97(73-49-63(59-25-12-10-13-26-59)45-64(50-73)60-27-14-11-15-28-60)85-56-70(94-80-35-20-16-31-74(80)75-32-17-21-36-81(75)94)40-42-79(85)92(88)78-41-39-62(65-47-68(90(4,5)6)54-69(48-65)91(7,8)9)51-84(78)96(86)72-44-58(57-93)43-71(55-72)95-82-37-22-18-33-76(82)77-34-19-23-38-83(77)95/h10-56H,1-9H3/i16D,17D,20D,21D,31D,32D,35D,36D.

What are the key properties of 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile has a molecular weight of 1256.49 g/mol, XLogP of 22.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(3-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).