(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

C42H10F8N8 — CID 153489484

IUPAC(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)nc(F)c2F)c2c(C#N)c3c(c(C#N)c21)/C(=C(\[N+]#[C-])c1c(F)c(F)nc(F)c1F)C(c1ccccc1)=C3C#N
InChIInChI=1S/C42H10F8N8/c1-55-37-24(18-11-7-4-8-12-18)26(22(16-54)30-33(43)39(47)57-40(48)34(30)44)28-20(14-52)25-19(13-51)23(17-9-5-3-6-10-17)31(27(25)21(15-53)29(28)37)38(56-2)32-35(45)41(49)58-42(50)36(32)46/h3-12H/b26-22+,38-31-
InChIKeyPRZBXASLWRYRLD-LPISAQLSSA-N
MW778.58 g/mol
LogP9.80
Rot. Bonds4

About (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (PubChem CID 153489484) has the molecular formula C42H10F8N8 and a molecular weight of 778.58 g/mol. Its IUPAC name is (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

Compound Name(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
PubChem CID153489484
Molecular FormulaC42H10F8N8
Molecular Weight778.58 g/mol
Exact Mass778.09
IUPAC Name(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)nc(F)c2F)c2c(C#N)c3c(c(C#N)c21)/C(=C(\[N+]#[C-])c1c(F)c(F)nc(F)c1F)C(c1ccccc1)=C3C#N
InChIInChI=1S/C42H10F8N8/c1-55-37-24(18-11-7-4-8-12-18)26(22(16-54)30-33(43)39(47)57-40(48)34(30)44)28-20(14-52)25-19(13-51)23(17-9-5-3-6-10-17)31(27(25)21(15-53)29(28)37)38(56-2)32-35(45)41(49)58-42(50)36(32)46/h3-12H/b26-22+,38-31-
InChIKeyPRZBXASLWRYRLD-LPISAQLSSA-N
XLogP9.80
TPSA129.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.58
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489519
(3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489523
(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
(3Z,7Z)-3,7-bis[(4-cyano-2,3,5,6-tetrafluorophenyl)-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,7E)-7-[cyano-(3,4-diisocyanophenyl)methylidene]-3-[(3,4-dicyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile;(3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 159334904
(3E,7E)-2-(4-cyanophenyl)-7-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153492810
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
(3E,7Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-5-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171766861
(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171766882
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-6,7-diisocyano-s-indacene-1,2-dicarbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trifluoromethoxy)-s-indacene-1-carbonitrile;(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 165098958
(2E)-2-[(2Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acetonitrile
CID 123749409
(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171766757
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 153492814

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
The IUPAC name of (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (CID 153489484) is (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.
What is the SMILES notation for (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
The canonical SMILES for (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2c(F)c(F)nc(F)c2F)c2c(C#N)c3c(c(C#N)c21)/C(=C(\[N+]#[C-])c1c(F)c(F)nc(F)c1F)C(c1ccccc1)=C3C#N.
What is the InChIKey of (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
The InChIKey is PRZBXASLWRYRLD-LPISAQLSSA-N. The full InChI is InChI=1S/C42H10F8N8/c1-55-37-24(18-11-7-4-8-12-18)26(22(16-54)30-33(43)39(47)57-40(48)34(30)44)28-20(14-52)25-19(13-51)23(17-9-5-3-6-10-17)31(27(25)21(15-53)29(28)37)38(56-2)32-35(45)41(49)58-42(50)36(32)46/h3-12H/b26-22+,38-31-.
What are the key properties of (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?
(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 778.58 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 153489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).