2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile

C204H180F12N16 — CID 159110725

IUPAC2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c(C#N)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c(C#N)c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/2C55H53F3N4.2C47H37F3N4/c1-51(2,3)33-17-21-44-37(27-33)38-28-34(52(4,5)6)18-22-45(38)61(44)48-25-32(50-42(55(56,57)58)15-14-16-43(50)60-13)26-49(41(48)31-59)62-46-23-19-35(53(7,8)9)29-39(46)40-30-36(54(10,11)12)20-24-47(40)62;1-51(2,3)33-17-21-37-38-22-18-34(52(4,5)6)28-47(38)61(46(37)27-33)44-25-32(50-42(55(56,57)58)15-14-16-43(50)60-13)26-45(41(44)31-59)62-48-29-35(53(7,8)9)19-23-39(48)40-24-20-36(30-49(40)62)54(10,11)12;1-45(2,3)29-19-21-40-33(25-29)31-13-8-10-17-38(31)53(40)42-23-28(44-36(47(48,49)50)15-12-16-37(44)52-7)24-43(35(42)27-51)54-39-18-11-9-14-32(39)34-26-30(46(4,5)6)20-22-41(34)54;1-45(2,3)29-19-21-33-31-13-8-10-17-38(31)53(42(33)25-29)40-23-28(44-36(47(48,49)50)15-12-16-37(44)52-7)24-41(35(40)27-51)54-39-18-11-9-14-32(39)34-22-20-30(26-43(34)54)46(4,5)6/h2*14-30H,1-12H3;2*8-26H,1-6H3
InChIKeyKELKZAWNEVQREL-UHFFFAOYSA-N
MW3083.77 g/mol
LogP59.53
Rot. Bonds12

About 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile

2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 159110725) has the molecular formula C204H180F12N16 and a molecular weight of 3083.77 g/mol. Its IUPAC name is 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID159110725
Molecular FormulaC204H180F12N16
Molecular Weight3083.77 g/mol
Exact Mass3081.44
IUPAC Name2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c(C#N)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c(C#N)c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/2C55H53F3N4.2C47H37F3N4/c1-51(2,3)33-17-21-44-37(27-33)38-28-34(52(4,5)6)18-22-45(38)61(44)48-25-32(50-42(55(56,57)58)15-14-16-43(50)60-13)26-49(41(48)31-59)62-46-23-19-35(53(7,8)9)29-39(46)40-30-36(54(10,11)12)20-24-47(40)62;1-51(2,3)33-17-21-37-38-22-18-34(52(4,5)6)28-47(38)61(46(37)27-33)44-25-32(50-42(55(56,57)58)15-14-16-43(50)60-13)26-45(41(44)31-59)62-48-29-35(53(7,8)9)19-23-39(48)40-24-20-36(30-49(40)62)54(10,11)12;1-45(2,3)29-19-21-40-33(25-29)31-13-8-10-17-38(31)53(40)42-23-28(44-36(47(48,49)50)15-12-16-37(44)52-7)24-43(35(42)27-51)54-39-18-11-9-14-32(39)34-26-30(46(4,5)6)20-22-41(34)54;1-45(2,3)29-19-21-33-31-13-8-10-17-38(31)53(42(33)25-29)40-23-28(44-36(47(48,49)50)15-12-16-37(44)52-7)24-41(35(40)27-51)54-39-18-11-9-14-32(39)34-22-20-30(26-43(34)54)46(4,5)6/h2*14-30H,1-12H3;2*8-26H,1-6H3
InChIKeyKELKZAWNEVQREL-UHFFFAOYSA-N
XLogP59.53
TPSA152.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003083.77
LogP ≤ 559.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile with MolForge

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Related Compounds

2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
3-tert-butyl-9-[2-[2-(3-tert-butylcarbazol-9-yl)-6-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazole
CID 160823223
2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-6-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157257853
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
CID 138736013
3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(3-methylcarbazol-9-yl)benzonitrile;9-[4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(3-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 161426820
2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 160556570

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 159110725) is 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c(C#N)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c(C#N)c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KELKZAWNEVQREL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H53F3N4.2C47H37F3N4/c1-51(2,3)33-17-21-44-37(27-33)38-28-34(52(4,5)6)18-22-45(38)61(44)48-25-32(50-42(55(56,57)58)15-14-16-43(50)60-13)26-49(41(48)31-59)62-46-23-19-35(53(7,8)9)29-39(46)40-30-36(54(10,11)12)20-24-47(40)62;1-51(2,3)33-17-21-37-38-22-18-34(52(4,5)6)28-47(38)61(46(37)27-33)44-25-32(50-42(55(56,57)58)15-14-16-43(50)60-13)26-45(41(44)31-59)62-48-29-35(53(7,8)9)19-23-39(48)40-24-20-36(30-49(40)62)54(10,11)12;1-45(2,3)29-19-21-40-33(25-29)31-13-8-10-17-38(31)53(40)42-23-28(44-36(47(48,49)50)15-12-16-37(44)52-7)24-43(35(42)27-51)54-39-18-11-9-14-32(39)34-26-30(46(4,5)6)20-22-41(34)54;1-45(2,3)29-19-21-33-31-13-8-10-17-38(31)53(42(33)25-29)40-23-28(44-36(47(48,49)50)15-12-16-37(44)52-7)24-41(35(40)27-51)54-39-18-11-9-14-32(39)34-22-20-30(26-43(34)54)46(4,5)6/h2*14-30H,1-12H3;2*8-26H,1-6H3.
What are the key properties of 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 3083.77 g/mol, XLogP of 59.53, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 159110725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).