2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile

C91H74BN5 — CID 176649476

About 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile

2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile (PubChem CID 176649476) has the molecular formula C91H74BN5 and a molecular weight of 1260.51 g/mol. Its IUPAC name is 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile
• PubChem CID: 176649476
• Molecular Formula: C91H74BN5
• Molecular Weight: 1260.51 g/mol
• Exact Mass: 1259.68
• IUPAC Name: 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc3c(c2)N(c2cc(-n4c5ccccc5c5ccccc54)ccc2C#N)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C91H74BN5/c1-89(2,3)67-46-66(47-68(52-67)90(4,5)6)62-38-42-77-84(51-62)96(72-48-64(59-27-15-11-16-28-59)45-65(49-72)60-29-17-12-18-30-60)86-53-69(91(7,8)9)54-87-88(86)92(77)78-43-41-71(95-81-36-24-21-33-75(81)76-50-61(39-44-82(76)95)58-25-13-10-14-26-58)56-85(78)97(87)83-55-70(40-37-63(83)57-93)94-79-34-22-19-31-73(79)74-32-20-23-35-80(74)94/h10-56H,1-9H3/i10D,13D,14D,21D,24D,25D,26D,33D,36D,39D,44D,50D
• InChIKey: XWSURANBSKYXLF-CFKKVQTQSA-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	1260.51
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 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile?

The IUPAC name of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile (CID 176649476) is 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile?

The canonical SMILES for 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc3c(c2)N(c2cc(-n4c5ccccc5c5ccccc54)ccc2C#N)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H].

What is the InChIKey of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile?

The InChIKey is XWSURANBSKYXLF-CFKKVQTQSA-N. The full InChI is InChI=1S/C91H74BN5/c1-89(2,3)67-46-66(47-68(52-67)90(4,5)6)62-38-42-77-84(51-62)96(72-48-64(59-27-15-11-16-28-59)45-65(49-72)60-29-17-12-18-30-60)86-53-69(91(7,8)9)54-87-88(86)92(77)78-43-41-71(95-81-36-24-21-33-75(81)76-50-61(39-44-82(76)95)58-25-13-10-14-26-58)56-85(78)97(87)83-55-70(40-37-63(83)57-93)94-79-34-22-19-31-73(79)74-32-20-23-35-80(74)94/h10-56H,1-9H3/i10D,13D,14D,21D,24D,25D,26D,33D,36D,39D,44D,50D.

What are the key properties of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile?

2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile has a molecular weight of 1260.51 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 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-nonaen-8-yl]-4-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).