(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

C38H8F16N4 — CID 159206935

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc(C(F)(F)F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(-c2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H8F16N4/c1-57-23(11-55)21-9-20(14-4-16(8-18(6-14)38(52,53)54)26-29(41)33(45)36(48)34(46)30(26)42)22(24(12-56)58-2)10-19(21)13-3-15(7-17(5-13)37(49,50)51)25-27(39)31(43)35(47)32(44)28(25)40/h3-10H/b23-21-,24-22+
InChIKeyDJGRSLLXQGNLHS-MMUCEYJRSA-N
MW824.48 g/mol
LogP10.89
Rot. Bonds4

About (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

(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 (PubChem CID 159206935) has the molecular formula C38H8F16N4 and a molecular weight of 824.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159206935
Molecular FormulaC38H8F16N4
Molecular Weight824.48 g/mol
Exact Mass824.05
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc(C(F)(F)F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(-c2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H8F16N4/c1-57-23(11-55)21-9-20(14-4-16(8-18(6-14)38(52,53)54)26-29(41)33(45)36(48)34(46)30(26)42)22(24(12-56)58-2)10-19(21)13-3-15(7-17(5-13)37(49,50)51)25-27(39)31(43)35(47)32(44)28(25)40/h3-10H/b23-21-,24-22+
InChIKeyDJGRSLLXQGNLHS-MMUCEYJRSA-N
XLogP10.89
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.48
LogP ≤ 510.89
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(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
(2Z)-2-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]-2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118121407
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121436
5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
(2Z)-2-[(3E)-3-[cyano(isocyano)methylidene]-6-(3,5-dimethylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indol-7-ylidene]-2-isocyanoacetonitrile
CID 165066940
(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
CID 158558416
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707631
(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872812
(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile
CID 118121424

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=c1/cc(-c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc(C(F)(F)F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(-c2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is DJGRSLLXQGNLHS-MMUCEYJRSA-N. The full InChI is InChI=1S/C38H8F16N4/c1-57-23(11-55)21-9-20(14-4-16(8-18(6-14)38(52,53)54)26-29(41)33(45)36(48)34(46)30(26)42)22(24(12-56)58-2)10-19(21)13-3-15(7-17(5-13)37(49,50)51)25-27(39)31(43)35(47)32(44)28(25)40/h3-10H/b23-21-,24-22+.
What are the key properties of (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?
(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 has a molecular weight of 824.48 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159206935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).