(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C78H39F10N17 — CID 172931025

IUPAC(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/N=C1\C=C/C(=C(/C#N)[N+]#[C-])C=C1N(c1cccnc1)c1cccnc1.[C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)C=C1N(c1cc(C)cc(F)c1)c1cc(F)cc(F)c1.[C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2ccc([N+]#[C-])cc2)C=C1N(c1cc(C)cc(F)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H12F7N5.C29H16F3N5.C20H11N7/c1-14-6-16(30)10-19(7-14)41(20-11-17(31)9-18(32)12-20)23-8-15(4-5-22(23)40-39-3)21(13-37)24-25(33)27(35)29(38-2)28(36)26(24)34;1-18-10-21(30)14-25(11-18)37(26-15-22(31)13-23(32)16-26)29-12-20(6-9-28(29)36-35-3)27(17-33)19-4-7-24(34-2)8-5-19;1-22-19(12-21)15-7-8-18(26-23-2)20(11-15)27(16-5-3-9-24-13-16)17-6-4-10-25-14-17/h4-12H,1H3;4-16H,1H3;3-11,13-14H/b21-15+,40-22+;27-20+,36-28+;19-15+,26-18+
InChIKeyIJZYEDWEQUMOHN-FIEPKYJLSA-N
MW1404.27 g/mol
LogP20.21
Rot. Bonds11

About (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 172931025) has the molecular formula C78H39F10N17 and a molecular weight of 1404.27 g/mol. Its IUPAC name is (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID172931025
Molecular FormulaC78H39F10N17
Molecular Weight1404.27 g/mol
Exact Mass1403.34
IUPAC Name(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/N=C1\C=C/C(=C(/C#N)[N+]#[C-])C=C1N(c1cccnc1)c1cccnc1.[C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)C=C1N(c1cc(C)cc(F)c1)c1cc(F)cc(F)c1.[C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2ccc([N+]#[C-])cc2)C=C1N(c1cc(C)cc(F)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C29H12F7N5.C29H16F3N5.C20H11N7/c1-14-6-16(30)10-19(7-14)41(20-11-17(31)9-18(32)12-20)23-8-15(4-5-22(23)40-39-3)21(13-37)24-25(33)27(35)29(38-2)28(36)26(24)34;1-18-10-21(30)14-25(11-18)37(26-15-22(31)13-23(32)16-26)29-12-20(6-9-28(29)36-35-3)27(17-33)19-4-7-24(34-2)8-5-19;1-22-19(12-21)15-7-8-18(26-23-2)20(11-15)27(16-5-3-9-24-13-16)17-6-4-10-25-14-17/h4-12H,1H3;4-16H,1H3;3-11,13-14H/b21-15+,40-22+;27-20+,36-28+;19-15+,26-18+
InChIKeyIJZYEDWEQUMOHN-FIEPKYJLSA-N
XLogP20.21
TPSA170.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.27
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 172931025) is (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/N=C1\C=C/C(=C(/C#N)[N+]#[C-])C=C1N(c1cccnc1)c1cccnc1.[C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)C=C1N(c1cc(C)cc(F)c1)c1cc(F)cc(F)c1.[C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2ccc([N+]#[C-])cc2)C=C1N(c1cc(C)cc(F)c1)c1cc(F)cc(F)c1.
What is the InChIKey of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is IJZYEDWEQUMOHN-FIEPKYJLSA-N. The full InChI is InChI=1S/C29H12F7N5.C29H16F3N5.C20H11N7/c1-14-6-16(30)10-19(7-14)41(20-11-17(31)9-18(32)12-20)23-8-15(4-5-22(23)40-39-3)21(13-37)24-25(33)27(35)29(38-2)28(36)26(24)34;1-18-10-21(30)14-25(11-18)37(26-15-22(31)13-23(32)16-26)29-12-20(6-9-28(29)36-35-3)27(17-33)19-4-7-24(34-2)8-5-19;1-22-19(12-21)15-7-8-18(26-23-2)20(11-15)27(16-5-3-9-24-13-16)17-6-4-10-25-14-17/h4-12H,1H3;4-16H,1H3;3-11,13-14H/b21-15+,40-22+;27-20+,36-28+;19-15+,26-18+.
What are the key properties of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1404.27 g/mol, XLogP of 20.21, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(4-isocyanophenyl)acetonitrile;(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3-fluoro-5-methylanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile;(2E)-2-[(4E)-3-(dipyridin-3-ylamino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 172931025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).