2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C45H19F13N6S2 — CID 158206915

IUPAC2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(S(F)(F)(F)(F)F)cc3)c3c(c(-c4ccc(S(F)(F)(F)(F)F)cc4)c2=C1c1cc(F)c([N+]#[C-])c(F)c1)CC(=C(C#N)C#N)C=3c1cc(C)c(C#N)c(F)c1
InChIInChI=1S/C45H19F13N6S2/c1-22-13-25(14-35(46)34(22)21-61)40-30(27(19-59)20-60)17-31-38(23-5-9-28(10-6-23)65(49,50,51,52)53)43-32(39(42(31)40)24-7-11-29(12-8-24)66(54,55,56,57)58)18-33(45(63-3)64-4)41(43)26-15-36(47)44(62-2)37(48)16-26/h5-16H,17-18H2,1H3
InChIKeyPXSKYIKOLFPGPW-UHFFFAOYSA-N
MW954.80 g/mol
LogP14.39
Rot. Bonds6

About 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158206915) has the molecular formula C45H19F13N6S2 and a molecular weight of 954.80 g/mol. Its IUPAC name is 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
PubChem CID158206915
Molecular FormulaC45H19F13N6S2
Molecular Weight954.80 g/mol
Exact Mass954.09
IUPAC Name2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(S(F)(F)(F)(F)F)cc3)c3c(c(-c4ccc(S(F)(F)(F)(F)F)cc4)c2=C1c1cc(F)c([N+]#[C-])c(F)c1)CC(=C(C#N)C#N)C=3c1cc(C)c(C#N)c(F)c1
InChIInChI=1S/C45H19F13N6S2/c1-22-13-25(14-35(46)34(22)21-61)40-30(27(19-59)20-60)17-31-38(23-5-9-28(10-6-23)65(49,50,51,52)53)43-32(39(42(31)40)24-7-11-29(12-8-24)66(54,55,56,57)58)18-33(45(63-3)64-4)41(43)26-15-36(47)44(62-2)37(48)16-26/h5-16H,17-18H2,1H3
InChIKeyPXSKYIKOLFPGPW-UHFFFAOYSA-N
XLogP14.39
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.80
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158206915) is 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(S(F)(F)(F)(F)F)cc3)c3c(c(-c4ccc(S(F)(F)(F)(F)F)cc4)c2=C1c1cc(F)c([N+]#[C-])c(F)c1)CC(=C(C#N)C#N)C=3c1cc(C)c(C#N)c(F)c1.
What is the InChIKey of 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The InChIKey is PXSKYIKOLFPGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H19F13N6S2/c1-22-13-25(14-35(46)34(22)21-61)40-30(27(19-59)20-60)17-31-38(23-5-9-28(10-6-23)65(49,50,51,52)53)43-32(39(42(31)40)24-7-11-29(12-8-24)66(54,55,56,57)58)18-33(45(63-3)64-4)41(43)26-15-36(47)44(62-2)37(48)16-26/h5-16H,17-18H2,1H3.
What are the key properties of 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 954.80 g/mol, XLogP of 14.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyano-3-fluoro-5-methylphenyl)-7-(3,5-difluoro-4-isocyanophenyl)-6-(diisocyanomethylidene)-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158206915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).