2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C64H16F8N16 — CID 158519654

IUPAC2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(C#N)c(F)c3)c3c(c(-c4cc(F)c(C#N)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)nc(F)c3)c3c(c(-c4cc(F)nc(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N
InChIInChI=1S/C34H8F4N8.C30H8F4N8/c1-44-33-21(34(45-2)46-3)9-20-29(15-4-25(35)23(13-42)26(36)5-15)31-19(8-18(22(31)12-41)17(10-39)11-40)30(32(20)33)16-6-27(37)24(14-43)28(38)7-16;1-38-29-19(30(39-2)40-3)9-18-25(13-4-21(31)41-22(32)5-13)27-17(8-16(20(27)12-37)15(10-35)11-36)26(28(18)29)14-6-23(33)42-24(34)7-14/h4-7H,8-9H2;4-7H,8-9H2
InChIKeyHMBGCCFOZFWMMF-UHFFFAOYSA-N
MW1160.93 g/mol
LogP10.10
Rot. Bonds4

About 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158519654) has the molecular formula C64H16F8N16 and a molecular weight of 1160.93 g/mol. Its IUPAC name is 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
PubChem CID158519654
Molecular FormulaC64H16F8N16
Molecular Weight1160.93 g/mol
Exact Mass1160.16
IUPAC Name2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(C#N)c(F)c3)c3c(c(-c4cc(F)c(C#N)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)nc(F)c3)c3c(c(-c4cc(F)nc(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N
InChIInChI=1S/C34H8F4N8.C30H8F4N8/c1-44-33-21(34(45-2)46-3)9-20-29(15-4-25(35)23(13-42)26(36)5-15)31-19(8-18(22(31)12-41)17(10-39)11-40)30(32(20)33)16-6-27(37)24(14-43)28(38)7-16;1-38-29-19(30(39-2)40-3)9-18-25(13-4-21(31)41-22(32)5-13)27-17(8-16(20(27)12-37)15(10-35)11-36)26(28(18)29)14-6-23(33)42-24(34)7-14/h4-7H,8-9H2;4-7H,8-9H2
InChIKeyHMBGCCFOZFWMMF-UHFFFAOYSA-N
XLogP10.10
TPSA242.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.93
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159288639
2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 157462230
2-[3-cyano-4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(2,3,5,6-tetrafluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 160876146
2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158356232
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843049
2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843050
2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158265603
2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158397601
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 161390567
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171763983
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158471373
2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158865918

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158519654) is 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(C#N)c(F)c3)c3c(c(-c4cc(F)c(C#N)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)nc(F)c3)c3c(c(-c4cc(F)nc(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.
What is the InChIKey of 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The InChIKey is HMBGCCFOZFWMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8F4N8.C30H8F4N8/c1-44-33-21(34(45-2)46-3)9-20-29(15-4-25(35)23(13-42)26(36)5-15)31-19(8-18(22(31)12-41)17(10-39)11-40)30(32(20)33)16-6-27(37)24(14-43)28(38)7-16;1-38-29-19(30(39-2)40-3)9-18-25(13-4-21(31)41-22(32)5-13)27-17(8-16(20(27)12-37)15(10-35)11-36)26(28(18)29)14-6-23(33)42-24(34)7-14/h4-7H,8-9H2;4-7H,8-9H2.
What are the key properties of 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 1160.93 g/mol, XLogP of 10.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis(2,6-difluoro-4-pyridinyl)-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158519654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).