2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile

C30H2F21N3 — CID 149355667

IUPAC2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
SMILESN#C/C(=C1C(=C(\C#N)C2=C(F)C(F)C(C(F)(F)F)C(F)=C2F)C\1=C(\C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C30H2F21N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)4(1-52)7-8(5(2-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34)9(7)6(3-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36/h13,22H/b7-4-,8-5+,9-6-
InChIKeyYGXADNOQBIVOAL-KBSGQIHZSA-N
MW803.32 g/mol
LogP10.83
Rot. Bonds3

About 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile

2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile (PubChem CID 149355667) has the molecular formula C30H2F21N3 and a molecular weight of 803.32 g/mol. Its IUPAC name is 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
PubChem CID149355667
Molecular FormulaC30H2F21N3
Molecular Weight803.32 g/mol
Exact Mass802.99
IUPAC Name2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile
SMILESN#C/C(=C1C(=C(\C#N)C2=C(F)C(F)C(C(F)(F)F)C(F)=C2F)C\1=C(\C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C30H2F21N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)4(1-52)7-8(5(2-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34)9(7)6(3-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36/h13,22H/b7-4-,8-5+,9-6-
InChIKeyYGXADNOQBIVOAL-KBSGQIHZSA-N
XLogP10.83
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.32
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 76832781
2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 158422451
(7S)-4-[(E)-cyano-[(2E,3Z)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl)methylidene]-3-[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluoro-7-methylcyclohepta-1,3,5-triene-1-carbonitrile
CID 162612168
2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
CID 173477283
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-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174091107
(2Z)-2-[(2E,3Z)-2-[cyano-(2,5,6-trifluoropyrimidin-4-yl)methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 140827234
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
(3E)-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-6-(dicyanomethylidene)cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690096
(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 168854519
[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]-triethylazanium
CID 162575893
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
The IUPAC name of 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile (CID 149355667) is 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile is N#C/C(=C1C(=C(\C#N)C2=C(F)C(F)C(C(F)(F)F)C(F)=C2F)C\1=C(\C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
The InChIKey is YGXADNOQBIVOAL-KBSGQIHZSA-N. The full InChI is InChI=1S/C30H2F21N3/c31-16-10(17(32)23(38)13(22(16)37)28(43,44)45)4(1-52)7-8(5(2-53)11-18(33)24(39)14(29(46,47)48)25(40)19(11)34)9(7)6(3-54)12-20(35)26(41)15(30(49,50)51)27(42)21(12)36/h13,22H/b7-4-,8-5+,9-6-.
What are the key properties of 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile?
2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile has a molecular weight of 803.32 g/mol, XLogP of 10.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,3E)-2,3-bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetonitrile is sourced from PubChem (CID 149355667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).