2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C32H14F6N4O4S2 — CID 159843049

IUPAC2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)c3c(c(-c4cc(F)c(S(C)(=O)=O)c(F)c4)c2=C1F)CC(=C(C#N)C#N)C=3F
InChIInChI=1S/C32H14F6N4O4S2/c1-41-32(42-2)19-10-18-25(14-7-22(35)31(23(36)8-14)48(4,45)46)26-17(9-16(28(26)37)15(11-39)12-40)24(27(18)29(19)38)13-5-20(33)30(21(34)6-13)47(3,43)44/h5-8H,9-10H2,3-4H3
InChIKeyFABPZRVBDOQTQQ-UHFFFAOYSA-N
MW696.61 g/mol
LogP5.05
Rot. Bonds4

About 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159843049) has the molecular formula C32H14F6N4O4S2 and a molecular weight of 696.61 g/mol. Its IUPAC name is 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
PubChem CID159843049
Molecular FormulaC32H14F6N4O4S2
Molecular Weight696.61 g/mol
Exact Mass696.04
IUPAC Name2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)c3c(c(-c4cc(F)c(S(C)(=O)=O)c(F)c4)c2=C1F)CC(=C(C#N)C#N)C=3F
InChIInChI=1S/C32H14F6N4O4S2/c1-41-32(42-2)19-10-18-25(14-7-22(35)31(23(36)8-14)48(4,45)46)26-17(9-16(28(26)37)15(11-39)12-40)24(27(18)29(19)38)13-5-20(33)30(21(34)6-13)47(3,43)44/h5-8H,9-10H2,3-4H3
InChIKeyFABPZRVBDOQTQQ-UHFFFAOYSA-N
XLogP5.05
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159843049) is 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)c3c(c(-c4cc(F)c(S(C)(=O)=O)c(F)c4)c2=C1F)CC(=C(C#N)C#N)C=3F.
What is the InChIKey of 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The InChIKey is FABPZRVBDOQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F6N4O4S2/c1-41-32(42-2)19-10-18-25(14-7-22(35)31(23(36)8-14)48(4,45)46)26-17(9-16(28(26)37)15(11-39)12-40)24(27(18)29(19)38)13-5-20(33)30(21(34)6-13)47(3,43)44/h5-8H,9-10H2,3-4H3.
What are the key properties of 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 696.61 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159843049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).