(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

C36H8F12N4 — CID 123280289

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(F)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C36H8F12N4/c1-51-23(11-49)21-9-20(14-4-16(8-18(38)6-14)26-29(41)33(45)36(48)34(46)30(26)42)22(24(12-50)52-2)10-19(21)13-3-15(7-17(37)5-13)25-27(39)31(43)35(47)32(44)28(25)40/h3-10H/b23-21-,24-22+
InChIKeySJFXSMFFJKJISQ-MMUCEYJRSA-N
MW724.46 g/mol
LogP9.13
Rot. Bonds4

About (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

(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 (PubChem CID 123280289) has the molecular formula C36H8F12N4 and a molecular weight of 724.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123280289
Molecular FormulaC36H8F12N4
Molecular Weight724.46 g/mol
Exact Mass724.06
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=c1/cc(-c2cc(F)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C36H8F12N4/c1-51-23(11-49)21-9-20(14-4-16(8-18(38)6-14)26-29(41)33(45)36(48)34(46)30(26)42)22(24(12-50)52-2)10-19(21)13-3-15(7-17(37)5-13)25-27(39)31(43)35(47)32(44)28(25)40/h3-10H/b23-21-,24-22+
InChIKeySJFXSMFFJKJISQ-MMUCEYJRSA-N
XLogP9.13
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.46
LogP ≤ 59.13
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-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
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
(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
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 154603630
(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-[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
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 58012966
2-[(5E)-4-(3,5-difluorophenyl)-5-[3-(3,5-difluorophenyl)-5-(diisocyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 171734493
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=c1/cc(-c2cc(F)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of (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?
The InChIKey is SJFXSMFFJKJISQ-MMUCEYJRSA-N. The full InChI is InChI=1S/C36H8F12N4/c1-51-23(11-49)21-9-20(14-4-16(8-18(38)6-14)26-29(41)33(45)36(48)34(46)30(26)42)22(24(12-50)52-2)10-19(21)13-3-15(7-17(37)5-13)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-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(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 has a molecular weight of 724.46 g/mol, XLogP of 9.13, 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-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 123280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).