2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile

C30H8F12N2O2 — CID 166814027

IUPAC2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3c(F)cc(F)cc3F)cc2-c2cc(-c3c(F)cc(F)cc3F)c(OC(F)(F)F)cc21
InChIInChI=1S/C30H8F12N2O2/c31-12-1-20(33)27(21(34)2-12)18-5-14-15-6-19(28-22(35)3-13(32)4-23(28)36)25(46-30(40,41)42)8-17(15)26(11(9-43)10-44)16(14)7-24(18)45-29(37,38)39/h1-8H
InChIKeyRMOZIOVJQFXIKE-UHFFFAOYSA-N
MW656.38 g/mol
LogP9.48
Rot. Bonds4

About 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile

2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile (PubChem CID 166814027) has the molecular formula C30H8F12N2O2 and a molecular weight of 656.38 g/mol. Its IUPAC name is 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
PubChem CID166814027
Molecular FormulaC30H8F12N2O2
Molecular Weight656.38 g/mol
Exact Mass656.04
IUPAC Name2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3c(F)cc(F)cc3F)cc2-c2cc(-c3c(F)cc(F)cc3F)c(OC(F)(F)F)cc21
InChIInChI=1S/C30H8F12N2O2/c31-12-1-20(33)27(21(34)2-12)18-5-14-15-6-19(28-22(35)3-13(32)4-23(28)36)25(46-30(40,41)42)8-17(15)26(11(9-43)10-44)16(14)7-24(18)45-29(37,38)39/h1-8H
InChIKeyRMOZIOVJQFXIKE-UHFFFAOYSA-N
XLogP9.48
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.38
LogP ≤ 59.48
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-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535483
9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
2-[3,6-bis[3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 166813981
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535635
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206093
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
9-(dicyanomethylidene)-3,6-bis(2,6-difluorophenyl)fluorene-2,7-dicarbonitrile
CID 154028917
2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733
2-[1,6-bis[4-cyano-2-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003127
2-[10-(dicyanomethylidene)-2-(2,2,2-trifluoroethyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 164957162
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-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 167255335

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile (CID 166814027) is 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3c(F)cc(F)cc3F)cc2-c2cc(-c3c(F)cc(F)cc3F)c(OC(F)(F)F)cc21.
What is the InChIKey of 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile?
The InChIKey is RMOZIOVJQFXIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H8F12N2O2/c31-12-1-20(33)27(21(34)2-12)18-5-14-15-6-19(28-22(35)3-13(32)4-23(28)36)25(46-30(40,41)42)8-17(15)26(11(9-43)10-44)16(14)7-24(18)45-29(37,38)39/h1-8H.
What are the key properties of 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile?
2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 656.38 g/mol, XLogP of 9.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 166814027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).