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

C43H16F12N4 — CID 139501357

IUPAC2-[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
SMILESN#CC(C#N)=C1c2cc(C3=CCC(C(F)(F)F)=CC(C(F)(F)F)=C3)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C43H16F12N4/c44-40(45,46)26-4-1-20(7-27(12-26)41(47,48)49)21-2-5-30-32-14-33-31-6-3-22(23-8-28(42(50,51)52)13-29(9-23)43(53,54)55)11-35(31)39(25(18-58)19-59)37(33)15-36(32)38(34(30)10-21)24(16-56)17-57/h1-3,5-15H,4H2
InChIKeyAMZHOOSKUYCOOB-UHFFFAOYSA-N
MW816.60 g/mol
LogP12.81
Rot. Bonds2

About 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

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 (PubChem CID 139501357) has the molecular formula C43H16F12N4 and a molecular weight of 816.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139501357
Molecular FormulaC43H16F12N4
Molecular Weight816.60 g/mol
Exact Mass816.12
IUPAC Name2-[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
SMILESN#CC(C#N)=C1c2cc(C3=CCC(C(F)(F)F)=CC(C(F)(F)F)=C3)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C43H16F12N4/c44-40(45,46)26-4-1-20(7-27(12-26)41(47,48)49)21-2-5-30-32-14-33-31-6-3-22(23-8-28(42(50,51)52)13-29(9-23)43(53,54)55)11-35(31)39(25(18-58)19-59)37(33)15-36(32)38(34(30)10-21)24(16-56)17-57/h1-3,5-15H,4H2
InChIKeyAMZHOOSKUYCOOB-UHFFFAOYSA-N
XLogP12.81
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.60
LogP ≤ 512.81
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-[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 with MolForge

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Related Compounds

2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535635
2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733
2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 139501730
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
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)-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-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile
CID 139501581
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
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
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 175619424
2-(2,7-ditert-butylfluoren-9-ylidene)propanedinitrile
CID 88942701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1c2cc(C3=CCC(C(F)(F)F)=CC(C(F)(F)F)=C3)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3.
What is the InChIKey of 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?
The InChIKey is AMZHOOSKUYCOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H16F12N4/c44-40(45,46)26-4-1-20(7-27(12-26)41(47,48)49)21-2-5-30-32-14-33-31-6-3-22(23-8-28(42(50,51)52)13-29(9-23)43(53,54)55)11-35(31)39(25(18-58)19-59)37(33)15-36(32)38(34(30)10-21)24(16-56)17-57/h1-3,5-15H,4H2.
What are the key properties of 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?
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 has a molecular weight of 816.60 g/mol, XLogP of 12.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).