2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile

C34H14F7N5 — CID 139501527

IUPAC2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(NC(F)(F)F)ccc2-c2cc3c(cc21)C(C(C#N)C#N)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C34H14F7N5/c35-30-6-2-17(8-29(30)33(36,37)38)16-1-4-21-23-10-24-22-5-3-20(46-34(39,40)41)9-26(22)32(19(14-44)15-45)28(24)11-27(23)31(25(21)7-16)18(12-42)13-43/h1-11,18,31,46H
InChIKeyPVXRQOLPVAPJAD-UHFFFAOYSA-N
MW625.51 g/mol
LogP9.05
Rot. Bonds3

About 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile

2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile (PubChem CID 139501527) has the molecular formula C34H14F7N5 and a molecular weight of 625.51 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile
PubChem CID139501527
Molecular FormulaC34H14F7N5
Molecular Weight625.51 g/mol
Exact Mass625.11
IUPAC Name2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(NC(F)(F)F)ccc2-c2cc3c(cc21)C(C(C#N)C#N)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C34H14F7N5/c35-30-6-2-17(8-29(30)33(36,37)38)16-1-4-21-23-10-24-22-5-3-20(46-34(39,40)41)9-26(22)32(19(14-44)15-45)28(24)11-27(23)31(25(21)7-16)18(12-42)13-43/h1-11,18,31,46H
InChIKeyPVXRQOLPVAPJAD-UHFFFAOYSA-N
XLogP9.05
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[12-(dicyanomethylidene)-8-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-[4-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
CID 162554919
2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
CID 139501432
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 134386329
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[12-(dicyanomethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,6,8-tris[4-(trifluoromethyl)phenyl]-10H-indeno[2,1-b]fluoren-10-yl]propanedinitrile
CID 144950221
2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 162609262
3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175622612
2-[10-(dicyanomethylidene)-2,8-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 90206174
ethane;1-fluoro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene
CID 169205433
2-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]phenol
CID 53221517

Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile (CID 139501527) is 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile is N#CC(C#N)=C1c2cc(NC(F)(F)F)ccc2-c2cc3c(cc21)C(C(C#N)C#N)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc1-3.
What is the InChIKey of 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile?
The InChIKey is PVXRQOLPVAPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F7N5/c35-30-6-2-17(8-29(30)33(36,37)38)16-1-4-21-23-10-24-22-5-3-20(46-34(39,40)41)9-26(22)32(19(14-44)15-45)28(24)11-27(23)31(25(21)7-16)18(12-42)13-43/h1-11,18,31,46H.
What are the key properties of 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile?
2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile has a molecular weight of 625.51 g/mol, XLogP of 9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile is sourced from PubChem (CID 139501527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).