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

C82H50F9N7 — CID 161426820

IUPAC3-[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
SMILES[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(C#N)c1-n1c2ccccc2c2cc(C)ccc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(C(F)(F)F)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C41H25F6N3.C41H25F3N4/c1-23-15-18-34-28(21-23)25-9-4-6-13-32(25)49(34)36-20-17-27(37-30(40(42,43)44)11-8-12-31(37)48-3)39(38(36)41(45,46)47)50-33-14-7-5-10-26(33)29-22-24(2)16-19-35(29)50;1-24-15-18-36-29(21-24)26-9-4-6-13-34(26)47(36)38-20-17-28(39-32(41(42,43)44)11-8-12-33(39)46-3)40(31(38)23-45)48-35-14-7-5-10-27(35)30-22-25(2)16-19-37(30)48/h4-22H,1-2H3;4-22H,1-2H3
InChIKeyVXLTWTHPFSOXAU-UHFFFAOYSA-N
MW1304.33 g/mol
LogP24.36
Rot. Bonds6

About 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

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 (PubChem CID 161426820) has the molecular formula C82H50F9N7 and a molecular weight of 1304.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID161426820
Molecular FormulaC82H50F9N7
Molecular Weight1304.33 g/mol
Exact Mass1303.40
IUPAC Name3-[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
SMILES[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(C#N)c1-n1c2ccccc2c2cc(C)ccc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(C(F)(F)F)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C41H25F6N3.C41H25F3N4/c1-23-15-18-34-28(21-23)25-9-4-6-13-32(25)49(34)36-20-17-27(37-30(40(42,43)44)11-8-12-31(37)48-3)39(38(36)41(45,46)47)50-33-14-7-5-10-26(33)29-22-24(2)16-19-35(29)50;1-24-15-18-36-29(21-24)26-9-4-6-13-34(26)47(36)38-20-17-28(39-32(41(42,43)44)11-8-12-33(39)46-3)40(31(38)23-45)48-35-14-7-5-10-27(35)30-22-25(2)16-19-37(30)48/h4-22H,1-2H3;4-22H,1-2H3
InChIKeyVXLTWTHPFSOXAU-UHFFFAOYSA-N
XLogP24.36
TPSA52.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.33
LogP ≤ 524.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137381734
6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159445304
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile
CID 153302842
4-[4-[4-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile;4-[4-[5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-2,3,6-trimethyl-5-(trifluoromethyl)benzonitrile
CID 159440352
9-[3-(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole
CID 158519683
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-methylcarbazol-9-yl)benzonitrile
CID 153303052
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(C#N)c1-n1c2ccccc2c2cc(C)ccc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(C)ccc32)c(C(F)(F)F)c1-n1c2ccccc2c2cc(C)ccc21.
What is the InChIKey of 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?
The InChIKey is VXLTWTHPFSOXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F6N3.C41H25F3N4/c1-23-15-18-34-28(21-23)25-9-4-6-13-32(25)49(34)36-20-17-27(37-30(40(42,43)44)11-8-12-31(37)48-3)39(38(36)41(45,46)47)50-33-14-7-5-10-26(33)29-22-24(2)16-19-35(29)50;1-24-15-18-36-29(21-24)26-9-4-6-13-34(26)47(36)38-20-17-28(39-32(41(42,43)44)11-8-12-33(39)46-3)40(31(38)23-45)48-35-14-7-5-10-27(35)30-22-25(2)16-19-37(30)48/h4-22H,1-2H3;4-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1304.33 g/mol, XLogP of 24.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161426820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).