2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

C85H71BN4 — CID 176649029

About 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 176649029) has the molecular formula C85H71BN4 and a molecular weight of 1176.45 g/mol. Its IUPAC name is 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 176649029
• Molecular Formula: C85H71BN4
• Molecular Weight: 1176.45 g/mol
• Exact Mass: 1175.68
• IUPAC Name: 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c54)ccc2C#N)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cccc(C(C)(C)C)c3)ccc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C85H71BN4/c1-83(2,3)63-35-24-34-59(46-63)60-42-45-74-72(47-60)86-71-44-41-61(55-26-14-10-15-27-55)48-77(71)89(76-53-66(43-40-62(76)54-87)88-73-38-23-22-36-68(73)80-67(37-25-39-75(80)88)56-28-16-11-17-29-56)78-51-65(85(7,8)9)52-79(81(78)86)90(74)82-69(57-30-18-12-19-31-57)49-64(84(4,5)6)50-70(82)58-32-20-13-21-33-58/h10-53H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,25D,26D,27D,28D,29D,36D,37D,38D,39D
• InChIKey: JIYFOVNZEUBTMQ-UISGUPLUSA-N
• XLogP: 20.97
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.45
LogP ≤ 5	20.97
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 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 176649029) is 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c54)ccc2C#N)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cccc(C(C)(C)C)c3)ccc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is JIYFOVNZEUBTMQ-UISGUPLUSA-N. The full InChI is InChI=1S/C85H71BN4/c1-83(2,3)63-35-24-34-59(46-63)60-42-45-74-72(47-60)86-71-44-41-61(55-26-14-10-15-27-55)48-77(71)89(76-53-66(43-40-62(76)54-87)88-73-38-23-22-36-68(73)80-67(37-25-39-75(80)88)56-28-16-11-17-29-56)78-51-65(85(7,8)9)52-79(81(78)86)90(74)82-69(57-30-18-12-19-31-57)49-64(84(4,5)6)50-70(82)58-32-20-13-21-33-58/h10-53H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,25D,26D,27D,28D,29D,36D,37D,38D,39D.

What are the key properties of 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 1176.45 g/mol, XLogP of 20.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 176649029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).