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

C54H26F12N4 — CID 144950221

IUPAC2-[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
SMILESN#CC(C#N)=C1c2cc3c(cc2-c2c1cc(C1C=CC(C(F)(F)F)=CC1)cc2-c1ccc(C(F)(F)F)cc1)-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)cc1C3C(C#N)C#N
InChIInChI=1S/C54H26F12N4/c55-51(56,57)35-9-1-27(2-10-35)31-17-39(29-5-13-37(14-6-29)53(61,62)63)49-43-22-44-42(21-41(43)47(45(49)19-31)33(23-67)24-68)48(34(25-69)26-70)46-20-32(28-3-11-36(12-4-28)52(58,59)60)18-40(50(44)46)30-7-15-38(16-8-30)54(64,65)66/h1-3,5-22,28,33,47H,4H2
InChIKeyHFKHZSFIAOOATO-UHFFFAOYSA-N
MW958.81 g/mol
LogP15.88
Rot. Bonds5

About 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

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 (PubChem CID 144950221) has the molecular formula C54H26F12N4 and a molecular weight of 958.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID144950221
Molecular FormulaC54H26F12N4
Molecular Weight958.81 g/mol
Exact Mass958.20
IUPAC Name2-[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
SMILESN#CC(C#N)=C1c2cc3c(cc2-c2c1cc(C1C=CC(C(F)(F)F)=CC1)cc2-c1ccc(C(F)(F)F)cc1)-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)cc1C3C(C#N)C#N
InChIInChI=1S/C54H26F12N4/c55-51(56,57)35-9-1-27(2-10-35)31-17-39(29-5-13-37(14-6-29)53(61,62)63)49-43-22-44-42(21-41(43)47(45(49)19-31)33(23-67)24-68)48(34(25-69)26-70)46-20-32(28-3-11-36(12-4-28)52(58,59)60)18-40(50(44)46)30-7-15-38(16-8-30)54(64,65)66/h1-3,5-22,28,33,47H,4H2
InChIKeyHFKHZSFIAOOATO-UHFFFAOYSA-N
XLogP15.88
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.81
LogP ≤ 515.88
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'}

Analyze 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 with MolForge

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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-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile
CID 139501527
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535635
2-[2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-8-[3,5-bis(trifluoromethyl)phenyl]-12-(dicyanomethylidene)indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 139501357
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-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
CID 162554062
9-(dicyanomethylidene)-6-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 143691854
3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile
CID 156568572
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1c2cc3c(cc2-c2c1cc(C1C=CC(C(F)(F)F)=CC1)cc2-c1ccc(C(F)(F)F)cc1)-c1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)cc1C3C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is HFKHZSFIAOOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F12N4/c55-51(56,57)35-9-1-27(2-10-35)31-17-39(29-5-13-37(14-6-29)53(61,62)63)49-43-22-44-42(21-41(43)47(45(49)19-31)33(23-67)24-68)48(34(25-69)26-70)46-20-32(28-3-11-36(12-4-28)52(58,59)60)18-40(50(44)46)30-7-15-38(16-8-30)54(64,65)66/h1-3,5-22,28,33,47H,4H2.
What are the key properties of 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?
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 has a molecular weight of 958.81 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144950221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).