4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile

C31H4F10N6 — CID 161424627

IUPAC4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
SMILES[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)cc(C#N)c(F)c1F
InChIInChI=1S/C31H4F10N6/c1-9-11(6-43)23(35)24(36)17(21(9)33)12(7-44)15-16(13(8-45)18-25(37)28(40)31(47-3)29(41)26(18)38)20(15)30(46-2)19-14(32)4-10(5-42)22(34)27(19)39/h4H,1H3
InChIKeyBBHBWFJBHXTYSU-UHFFFAOYSA-N
MW650.40 g/mol
LogP8.28
Rot. Bonds3

About 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile

4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile (PubChem CID 161424627) has the molecular formula C31H4F10N6 and a molecular weight of 650.40 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
PubChem CID161424627
Molecular FormulaC31H4F10N6
Molecular Weight650.40 g/mol
Exact Mass650.03
IUPAC Name4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
SMILES[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)cc(C#N)c(F)c1F
InChIInChI=1S/C31H4F10N6/c1-9-11(6-43)23(35)24(36)17(21(9)33)12(7-44)15-16(13(8-45)18-25(37)28(40)31(47-3)29(41)26(18)38)20(15)30(46-2)19-14(32)4-10(5-42)22(34)27(19)39/h4H,1H3
InChIKeyBBHBWFJBHXTYSU-UHFFFAOYSA-N
XLogP8.28
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.40
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158613948
CID 157067025
CID 157067025
4-[cyano-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile;2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 157336310
4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158450436
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 163567189
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
(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,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
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
CID 123719569
4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 162523543
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile?
The IUPAC name of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile (CID 161424627) is 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile?
The canonical SMILES for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile is [C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)cc(C#N)c(F)c1F.
What is the InChIKey of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile?
The InChIKey is BBHBWFJBHXTYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H4F10N6/c1-9-11(6-43)23(35)24(36)17(21(9)33)12(7-44)15-16(13(8-45)18-25(37)28(40)31(47-3)29(41)26(18)38)20(15)30(46-2)19-14(32)4-10(5-42)22(34)27(19)39/h4H,1H3.
What are the key properties of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile?
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile has a molecular weight of 650.40 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile is sourced from PubChem (CID 161424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).