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

C36H12F20N2O4 — CID 166813981

IUPAC2-[3,6-bis[3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c3)cc2-c2cc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c3)c(OC(F)(F)F)cc21
InChIInChI=1S/C36H12F20N2O4/c37-22-5-13(1-3-24(22)59-29(31(39,40)41)32(42,43)44)16-7-18-19-8-17(14-2-4-25(23(38)6-14)60-30(33(45,46)47)34(48,49)50)27(62-36(54,55)56)10-21(19)28(15(11-57)12-58)20(18)9-26(16)61-35(51,52)53/h1-10,29-30H
InChIKeyGOECCHKJCJOOAG-UHFFFAOYSA-N
MW916.46 g/mol
LogP12.67
Rot. Bonds8

About 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

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 (PubChem CID 166813981) has the molecular formula C36H12F20N2O4 and a molecular weight of 916.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3,6-bis[3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
PubChem CID166813981
Molecular FormulaC36H12F20N2O4
Molecular Weight916.46 g/mol
Exact Mass916.05
IUPAC Name2-[3,6-bis[3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c3)cc2-c2cc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c3)c(OC(F)(F)F)cc21
InChIInChI=1S/C36H12F20N2O4/c37-22-5-13(1-3-24(22)59-29(31(39,40)41)32(42,43)44)16-7-18-19-8-17(14-2-4-25(23(38)6-14)60-30(33(45,46)47)34(48,49)50)27(62-36(54,55)56)10-21(19)28(15(11-57)12-58)20(18)9-26(16)61-35(51,52)53/h1-10,29-30H
InChIKeyGOECCHKJCJOOAG-UHFFFAOYSA-N
XLogP12.67
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.46
LogP ≤ 512.67
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[3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c3)cc2-c2cc(-c3ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c3)c(OC(F)(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is GOECCHKJCJOOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H12F20N2O4/c37-22-5-13(1-3-24(22)59-29(31(39,40)41)32(42,43)44)16-7-18-19-8-17(14-2-4-25(23(38)6-14)60-30(33(45,46)47)34(48,49)50)27(62-36(54,55)56)10-21(19)28(15(11-57)12-58)20(18)9-26(16)61-35(51,52)53/h1-10,29-30H.
What are the key properties of 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?
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 has a molecular weight of 916.46 g/mol, XLogP of 12.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166813981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).