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

C40H20F6N4 — CID 162554919

IUPAC2-[12-(dicyanomethylidene)-8-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-[4-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(C2=CC=C(C(F)(F)F)CC2)cc1C3C(C#N)C#N
InChIInChI=1S/C40H20F6N4/c41-39(42,43)27-7-1-21(2-8-27)23-5-11-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-47)18-48)30-12-6-24(14-34(30)38(36)26(19-49)20-50)22-3-9-28(10-4-22)40(44,45)46/h1-3,5-9,11-16,26,38H,4,10H2
InChIKeyKFJYQARKQVMXSR-UHFFFAOYSA-N
MW670.62 g/mol
LogP10.64
Rot. Bonds3

About 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

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 (PubChem CID 162554919) has the molecular formula C40H20F6N4 and a molecular weight of 670.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-8-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-[4-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
PubChem CID162554919
Molecular FormulaC40H20F6N4
Molecular Weight670.62 g/mol
Exact Mass670.16
IUPAC Name2-[12-(dicyanomethylidene)-8-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-[4-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(C2=CC=C(C(F)(F)F)CC2)cc1C3C(C#N)C#N
InChIInChI=1S/C40H20F6N4/c41-39(42,43)27-7-1-21(2-8-27)23-5-11-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-47)18-48)30-12-6-24(14-34(30)38(36)26(19-49)20-50)22-3-9-28(10-4-22)40(44,45)46/h1-3,5-9,11-16,26,38H,4,10H2
InChIKeyKFJYQARKQVMXSR-UHFFFAOYSA-N
XLogP10.64
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 510.64
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)-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
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[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
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-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 162558211
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
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
9-(dicyanomethylidene)-6-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 143691854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(C2=CC=C(C(F)(F)F)CC2)cc1C3C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is KFJYQARKQVMXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F6N4/c41-39(42,43)27-7-1-21(2-8-27)23-5-11-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-47)18-48)30-12-6-24(14-34(30)38(36)26(19-49)20-50)22-3-9-28(10-4-22)40(44,45)46/h1-3,5-9,11-16,26,38H,4,10H2.
What are the key properties of 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?
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 has a molecular weight of 670.62 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162554919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).