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

C32H10F8N4O2 — CID 146535483

IUPAC2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(C#N)c(F)c3)cc2-c2cc(-c3ccc(C#N)c(F)c3)c(OC(F)(F)F)cc21
InChIInChI=1S/C32H10F8N4O2/c33-26-5-15(1-3-17(26)11-41)20-7-22-23-8-21(16-2-4-18(12-42)27(34)6-16)29(46-32(38,39)40)10-25(23)30(19(13-43)14-44)24(22)9-28(20)45-31(35,36)37/h1-10H
InChIKeyXSSBGERJDPXREU-UHFFFAOYSA-N
MW634.44 g/mol
LogP8.67
Rot. Bonds4

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

2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile (PubChem CID 146535483) has the molecular formula C32H10F8N4O2 and a molecular weight of 634.44 g/mol. Its IUPAC name is 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
PubChem CID146535483
Molecular FormulaC32H10F8N4O2
Molecular Weight634.44 g/mol
Exact Mass634.07
IUPAC Name2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(C#N)c(F)c3)cc2-c2cc(-c3ccc(C#N)c(F)c3)c(OC(F)(F)F)cc21
InChIInChI=1S/C32H10F8N4O2/c33-26-5-15(1-3-17(26)11-41)20-7-22-23-8-21(16-2-4-18(12-42)27(34)6-16)29(46-32(38,39)40)10-25(23)30(19(13-43)14-44)24(22)9-28(20)45-31(35,36)37/h1-10H
InChIKeyXSSBGERJDPXREU-UHFFFAOYSA-N
XLogP8.67
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.44
LogP ≤ 58.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile (CID 146535483) is 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(C#N)c(F)c3)cc2-c2cc(-c3ccc(C#N)c(F)c3)c(OC(F)(F)F)cc21.
What is the InChIKey of 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The InChIKey is XSSBGERJDPXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10F8N4O2/c33-26-5-15(1-3-17(26)11-41)20-7-22-23-8-21(16-2-4-18(12-42)27(34)6-16)29(46-32(38,39)40)10-25(23)30(19(13-43)14-44)24(22)9-28(20)45-31(35,36)37/h1-10H.
What are the key properties of 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile has a molecular weight of 634.44 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 146535483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).