4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C32H4F16N4O2 — CID 158094807

IUPAC4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILES[C-]#[N+]/C(=C1/Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1F)C/C(=C(/C#N)c1c(F)c(F)c(C#N)c(F)c1F)C=3F)c1c(F)c(F)c([N+]#[C-])c(F)c1F
InChIInChI=1S/C32H4F16N4O2/c1-51-27(16-23(39)25(41)28(52-2)26(42)24(16)40)10-4-9-15(18(10)34)29(53-31(43,44)45)8-3-7(17(33)14(8)30(9)54-32(46,47)48)11(5-49)13-21(37)19(35)12(6-50)20(36)22(13)38/h3-4H2/b11-7+,27-10-
InChIKeyXSAMHUMWCIWYIX-CVQGLRBMSA-N
MW780.38 g/mol
LogP8.59
Rot. Bonds4

About 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 158094807) has the molecular formula C32H4F16N4O2 and a molecular weight of 780.38 g/mol. Its IUPAC name is 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID158094807
Molecular FormulaC32H4F16N4O2
Molecular Weight780.38 g/mol
Exact Mass780.01
IUPAC Name4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILES[C-]#[N+]/C(=C1/Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1F)C/C(=C(/C#N)c1c(F)c(F)c(C#N)c(F)c1F)C=3F)c1c(F)c(F)c([N+]#[C-])c(F)c1F
InChIInChI=1S/C32H4F16N4O2/c1-51-27(16-23(39)25(41)28(52-2)26(42)24(16)40)10-4-9-15(18(10)34)29(53-31(43,44)45)8-3-7(17(33)14(8)30(9)54-32(46,47)48)11(5-49)13-21(37)19(35)12(6-50)20(36)22(13)38/h3-4H2/b11-7+,27-10-
InChIKeyXSAMHUMWCIWYIX-CVQGLRBMSA-N
XLogP8.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.38
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 158094807) is 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is [C-]#[N+]/C(=C1/Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1F)C/C(=C(/C#N)c1c(F)c(F)c(C#N)c(F)c1F)C=3F)c1c(F)c(F)c([N+]#[C-])c(F)c1F.
What is the InChIKey of 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is XSAMHUMWCIWYIX-CVQGLRBMSA-N. The full InChI is InChI=1S/C32H4F16N4O2/c1-51-27(16-23(39)25(41)28(52-2)26(42)24(16)40)10-4-9-15(18(10)34)29(53-31(43,44)45)8-3-7(17(33)14(8)30(9)54-32(46,47)48)11(5-49)13-21(37)19(35)12(6-50)20(36)22(13)38/h3-4H2/b11-7+,27-10-.
What are the key properties of 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 780.38 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-cyano-[(6Z)-3,7-difluoro-6-[isocyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 158094807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).