5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile

C100H89BN6 — CID 176649149

About 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile

5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile (PubChem CID 176649149) has the molecular formula C100H89BN6 and a molecular weight of 1389.69 g/mol. Its IUPAC name is 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile.

Molecular Properties

• Compound Name: 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile
• PubChem CID: 176649149
• Molecular Formula: C100H89BN6
• Molecular Weight: 1389.69 g/mol
• Exact Mass: 1388.75
• IUPAC Name: 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile
• SMILES: [2H]c1c([2H])c(-c2cc(C#N)c(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5N(c5cc(-n6c7ccccc7c7ccccc76)ccc5C#N)c5cc(-c6ccccc6)cc3c54)cc2-n2c3ccccc3c3ccccc32)c([2H])c(C(C)(C)C)c1[2H]
• InChI: InChI=1S/C100H89BN6/c1-96(2,3)71-31-27-30-65(46-71)81-51-70(61-103)89(59-90(81)105-86-38-25-21-34-79(86)80-35-22-26-39-87(80)105)107-92-53-64(68-49-74(99(10,11)12)57-75(50-68)100(13,14)15)42-45-83(92)101-82-44-41-63(67-47-72(97(4,5)6)56-73(48-67)98(7,8)9)52-91(82)106(93-54-69(55-94(107)95(93)101)62-28-17-16-18-29-62)88-58-76(43-40-66(88)60-102)104-84-36-23-19-32-77(84)78-33-20-24-37-85(78)104/h16-59H,1-15H3/i27D,30D,31D,46D
• InChIKey: YEFFJWILXQWSEV-CTJRBOOQSA-N
• XLogP: 24.86
• TPSA: 63.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.69
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile?

The IUPAC name of 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile (CID 176649149) is 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile.

What is the SMILES notation for 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile?

The canonical SMILES for 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile is [2H]c1c([2H])c(-c2cc(C#N)c(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5N(c5cc(-n6c7ccccc7c7ccccc76)ccc5C#N)c5cc(-c6ccccc6)cc3c54)cc2-n2c3ccccc3c3ccccc32)c([2H])c(C(C)(C)C)c1[2H].

What is the InChIKey of 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile?

The InChIKey is YEFFJWILXQWSEV-CTJRBOOQSA-N. The full InChI is InChI=1S/C100H89BN6/c1-96(2,3)71-31-27-30-65(46-71)81-51-70(61-103)89(59-90(81)105-86-38-25-21-34-79(86)80-35-22-26-39-87(80)105)107-92-53-64(68-49-74(99(10,11)12)57-75(50-68)100(13,14)15)42-45-83(92)101-82-44-41-63(67-47-72(97(4,5)6)56-73(48-67)98(7,8)9)52-91(82)106(93-54-69(55-94(107)95(93)101)62-28-17-16-18-29-62)88-58-76(43-40-66(88)60-102)104-84-36-23-19-32-77(84)78-33-20-24-37-85(78)104/h16-59H,1-15H3/i27D,30D,31D,46D.

What are the key properties of 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile?

5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile has a molecular weight of 1389.69 g/mol, XLogP of 24.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-phenyl-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]benzonitrile is sourced from PubChem (CID 176649149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).