(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C26H9F7N4 — CID 158621562

IUPAC(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H9F7N4/c1-12-4-5-13(9-18(12)26(31,32)33)16-8-14(19(11-35)36-2)6-7-15(16)17(10-34)20-21(27)23(29)25(37-3)24(30)22(20)28/h4-9H,1H3/b17-15+,19-14+
InChIKeyYHYWCBLNVVTEGM-UHOLLTQSSA-N
MW510.37 g/mol
LogP6.06
Rot. Bonds2

About (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 158621562) has the molecular formula C26H9F7N4 and a molecular weight of 510.37 g/mol. Its IUPAC name is (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID158621562
Molecular FormulaC26H9F7N4
Molecular Weight510.37 g/mol
Exact Mass510.07
IUPAC Name(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(C)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H9F7N4/c1-12-4-5-13(9-18(12)26(31,32)33)16-8-14(19(11-35)36-2)6-7-15(16)17(10-34)20-21(27)23(29)25(37-3)24(30)22(20)28/h4-9H,1H3/b17-15+,19-14+
InChIKeyYHYWCBLNVVTEGM-UHOLLTQSSA-N
XLogP6.06
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159512063
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
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(2,3-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(2,4-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(2,5-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(3,4-difluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 161064720
(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
CID 158557906
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518215
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
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
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(3,4-difluorophenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012994
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 87917003
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile
CID 158132485
5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethoxy)benzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethyl)benzonitrile;2-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-7-[2-isocyano-3-(trifluoromethoxy)phenyl]indeno[2,1-a]inden-2-yl]-6-methylbenzonitrile
CID 162163433
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 158621562) is (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\cc/c(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)c(-c2ccc(C)c(C(F)(F)F)c2)c1.
What is the InChIKey of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YHYWCBLNVVTEGM-UHOLLTQSSA-N. The full InChI is InChI=1S/C26H9F7N4/c1-12-4-5-13(9-18(12)26(31,32)33)16-8-14(19(11-35)36-2)6-7-15(16)17(10-34)20-21(27)23(29)25(37-3)24(30)22(20)28/h4-9H,1H3/b17-15+,19-14+.
What are the key properties of (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 510.37 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158621562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).