2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole

C62H85ClF3N10- — CID 158511050

IUPAC2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C#N.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1C#N.[H-].c1cc[nH]c1
InChIInChI=1S/C13H5ClF3N3.C12H7N3.C11H8N2.C5H7N.C4H5N.8C2H6.CH4.H/c14-8-3-1-7(2-4-8)11-9(5-18)10(6-19)12(20-11)13(15,16)17;1-14-11-8-15-12(10(11)7-13)9-5-3-2-4-6-9;1-12-10-7-11(13-8-10)9-5-3-2-4-6-9;1-6-4-2-3-5-6;1-2-4-5-3-1;8*1-2;;/h1-4,20H;2-6,8,15H;2-8,13H;2-5H,1H3;1-5H;8*1-2H3;1H4;/q;;;;;;;;;;;;;;-1
InChIKeyHLBBXAPLWRNATL-UHFFFAOYSA-N
MW1062.88 g/mol
LogP21.43
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole

2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole (PubChem CID 158511050) has the molecular formula C62H85ClF3N10- and a molecular weight of 1062.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole
PubChem CID158511050
Molecular FormulaC62H85ClF3N10-
Molecular Weight1062.88 g/mol
Exact Mass1061.66
IUPAC Name2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C#N.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1C#N.[H-].c1cc[nH]c1
InChIInChI=1S/C13H5ClF3N3.C12H7N3.C11H8N2.C5H7N.C4H5N.8C2H6.CH4.H/c14-8-3-1-7(2-4-8)11-9(5-18)10(6-19)12(20-11)13(15,16)17;1-14-11-8-15-12(10(11)7-13)9-5-3-2-4-6-9;1-12-10-7-11(13-8-10)9-5-3-2-4-6-9;1-6-4-2-3-5-6;1-2-4-5-3-1;8*1-2;;/h1-4,20H;2-6,8,15H;2-8,13H;2-5H,1H3;1-5H;8*1-2H3;1H4;/q;;;;;;;;;;;;;;-1
InChIKeyHLBBXAPLWRNATL-UHFFFAOYSA-N
XLogP21.43
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.88
LogP ≤ 521.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole with MolForge

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Related Compounds

5,10,15,20-Tetrakis(4-chlorophenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
CID 162662696
N-(4-chlorophenyl)-1-(1H-indol-3-yl)methanimine;bis((2,4-dimethylphenyl)-(1H-indol-3-yl)diazene);(Z)-3-(4-fluorophenyl)-2-(1H-indol-3-yl)prop-2-enenitrile;1H-indol-3-yl-(4-methylphenyl)diazene;1-(1H-indol-3-yl)-N-(4-methylphenyl)methanimine;1-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]methanimine;(Z)-2-(1H-indol-3-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile;(2-methyl-1H-indol-3-yl)-[2-(trifluoromethyl)phenyl]diazene;3-[(E)-2-phenylethenyl]-1H-indole
CID 160609026
2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile
CID 161152610
4-[3,4-bis[2-(6-chloro-1H-indol-3-yl)ethyl]-1-(3-cyano-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-3-carbonitrile
CID 54166416
5,10,15-Tris(4-chlorophenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 136801784
8-chloro-23-(2-methyl-4-pyridinyl)-10,12,13-triphenyl-21H-porphyrin
CID 139986817
5,10,15-Tris(4-chlorophenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 136690981
5,10,15,20-Tetraphenyl-3-pyrrol-1-yl-21,23-dihydroporphyrin-2-amine
CID 136716524

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole (CID 158511050) is 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole is C.CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc1.N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C#N.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1.[C-]#[N+]c1c[nH]c(-c2ccccc2)c1C#N.[H-].c1cc[nH]c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole?
The InChIKey is HLBBXAPLWRNATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF3N3.C12H7N3.C11H8N2.C5H7N.C4H5N.8C2H6.CH4.H/c14-8-3-1-7(2-4-8)11-9(5-18)10(6-19)12(20-11)13(15,16)17;1-14-11-8-15-12(10(11)7-13)9-5-3-2-4-6-9;1-12-10-7-11(13-8-10)9-5-3-2-4-6-9;1-6-4-2-3-5-6;1-2-4-5-3-1;8*1-2;;/h1-4,20H;2-6,8,15H;2-8,13H;2-5H,1H3;1-5H;8*1-2H3;1H4;/q;;;;;;;;;;;;;;-1.
What are the key properties of 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole?
2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole has a molecular weight of 1062.88 g/mol, XLogP of 21.43, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3,4-dicarbonitrile;ethane;hydride;4-isocyano-2-phenyl-1H-pyrrole;4-isocyano-2-phenyl-1H-pyrrole-3-carbonitrile;methane;1-methylpyrrole;1H-pyrrole is sourced from PubChem (CID 158511050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).