2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C39H20F2N4 — CID 165019148

IUPAC2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESCC1CC(F)=CC=C1c1ccc2c(c1)C(=C(C#N)C#N)c1cc3c(cc1-2)-c1ccc(-c2ccc(F)cc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C39H20F2N4/c1-21-12-28(41)8-11-29(21)24-5-10-31-33-15-32-30-9-4-23(22-2-6-27(40)7-3-22)13-34(30)38(25(17-42)18-43)36(32)16-37(33)39(35(31)14-24)26(19-44)20-45/h2-11,13-16,21H,12H2,1H3
InChIKeyKWYFYBBRQHBUGE-UHFFFAOYSA-N
MW582.61 g/mol
LogP9.43
Rot. Bonds2

About 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 165019148) has the molecular formula C39H20F2N4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
PubChem CID165019148
Molecular FormulaC39H20F2N4
Molecular Weight582.61 g/mol
Exact Mass582.17
IUPAC Name2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESCC1CC(F)=CC=C1c1ccc2c(c1)C(=C(C#N)C#N)c1cc3c(cc1-2)-c1ccc(-c2ccc(F)cc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C39H20F2N4/c1-21-12-28(41)8-11-29(21)24-5-10-31-33-15-32-30-9-4-23(22-2-6-27(40)7-3-22)13-34(30)38(25(17-42)18-43)36(32)16-37(33)39(35(31)14-24)26(19-44)20-45/h2-11,13-16,21H,12H2,1H3
InChIKeyKWYFYBBRQHBUGE-UHFFFAOYSA-N
XLogP9.43
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 89191341
2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 163932478
2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 162558211
2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile
CID 88884319
2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 138572731
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile
CID 145280823
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

Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 165019148) is 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is CC1CC(F)=CC=C1c1ccc2c(c1)C(=C(C#N)C#N)c1cc3c(cc1-2)-c1ccc(-c2ccc(F)cc2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is KWYFYBBRQHBUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F2N4/c1-21-12-28(41)8-11-29(21)24-5-10-31-33-15-32-30-9-4-23(22-2-6-27(40)7-3-22)13-34(30)38(25(17-42)18-43)36(32)16-37(33)39(35(31)14-24)26(19-44)20-45/h2-11,13-16,21H,12H2,1H3.
What are the key properties of 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 582.61 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 165019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).