9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile

C32H12F6N4O2 — CID 154028905

IUPAC9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(C#N)c(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(-c3ccc(OC(F)(F)F)cc3)c(C#N)cc21
InChIInChI=1S/C32H12F6N4O2/c33-31(34,35)43-22-5-1-17(2-6-22)24-11-26-27-12-25(18-3-7-23(8-4-18)44-32(36,37)38)20(14-40)10-29(27)30(21(15-41)16-42)28(26)9-19(24)13-39/h1-12H
InChIKeyVWDKPCMIMHFCGU-UHFFFAOYSA-N
MW598.46 g/mol
LogP8.39
Rot. Bonds4

About 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile

9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile (PubChem CID 154028905) has the molecular formula C32H12F6N4O2 and a molecular weight of 598.46 g/mol. Its IUPAC name is 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile.

Molecular Properties

Compound Name9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
PubChem CID154028905
Molecular FormulaC32H12F6N4O2
Molecular Weight598.46 g/mol
Exact Mass598.09
IUPAC Name9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(C#N)c(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(-c3ccc(OC(F)(F)F)cc3)c(C#N)cc21
InChIInChI=1S/C32H12F6N4O2/c33-31(34,35)43-22-5-1-17(2-6-22)24-11-26-27-12-25(18-3-7-23(8-4-18)44-32(36,37)38)20(14-40)10-29(27)30(21(15-41)16-42)28(26)9-19(24)13-39/h1-12H
InChIKeyVWDKPCMIMHFCGU-UHFFFAOYSA-N
XLogP8.39
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.46
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535483
2-[10-(dicyanomethylidene)-2-(2,2,2-trifluoroethyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 164957162
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535635
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
CID 167125556
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-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
9-(dicyanomethylidene)-3,6-bis(2,6-difluorophenyl)fluorene-2,7-dicarbonitrile
CID 154028917
2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 167255335
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
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206093

Frequently Asked Questions

What is the IUPAC name of 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile?
The IUPAC name of 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile (CID 154028905) is 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile.
What is the SMILES notation for 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile?
The canonical SMILES for 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile is N#CC(C#N)=C1c2cc(C#N)c(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(-c3ccc(OC(F)(F)F)cc3)c(C#N)cc21.
What is the InChIKey of 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile?
The InChIKey is VWDKPCMIMHFCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F6N4O2/c33-31(34,35)43-22-5-1-17(2-6-22)24-11-26-27-12-25(18-3-7-23(8-4-18)44-32(36,37)38)20(14-40)10-29(27)30(21(15-41)16-42)28(26)9-19(24)13-39/h1-12H.
What are the key properties of 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile?
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile has a molecular weight of 598.46 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile is sourced from PubChem (CID 154028905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).