[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

C24H8F12N4 — CID 118121487

IUPAC[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(=N/C#N)C=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H8F12N4/c25-21(26,27)13-1-11(2-14(5-13)22(28,29)30)17-7-20(40-10-38)18(8-19(17)39-9-37)12-3-15(23(31,32)33)6-16(4-12)24(34,35)36/h1-8H/b39-19+,40-20+
InChIKeyJUEHHRNGDIZTTK-DVIGQUAASA-N
MW580.33 g/mol
LogP8.09
Rot. Bonds2

About [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 118121487) has the molecular formula C24H8F12N4 and a molecular weight of 580.33 g/mol. Its IUPAC name is [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID118121487
Molecular FormulaC24H8F12N4
Molecular Weight580.33 g/mol
Exact Mass580.06
IUPAC Name[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(=N/C#N)C=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H8F12N4/c25-21(26,27)13-1-11(2-14(5-13)22(28,29)30)17-7-20(40-10-38)18(8-19(17)39-9-37)12-3-15(23(31,32)33)6-16(4-12)24(34,35)36/h1-8H/b39-19+,40-20+
InChIKeyJUEHHRNGDIZTTK-DVIGQUAASA-N
XLogP8.09
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.33
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide
CID 163875317
[2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 89281139
[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
CID 59408424
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
[(4Z)-5-(2,4-difluorophenyl)-2-(2-fluoro-4-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(3,5-difluorophenyl)-2-(3-fluoro-5-methylphenyl)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-5-(4-fluorophenyl)-4-isocyanoimino-2-(4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyanamide;[(4Z)-4-isocyanoimino-5-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,5,6-tetrafluoro-4-methylphenyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 172957786
[10-cyanoimino-2,8-bis(trifluoromethyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 90206169
5-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 169121716
(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
sodium [3,5-bis(trifluoromethyl)phenyl]-tricyanoboranuide
CID 89251306
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 139501530

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 118121487) is [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(=N/C#N)C=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is JUEHHRNGDIZTTK-DVIGQUAASA-N. The full InChI is InChI=1S/C24H8F12N4/c25-21(26,27)13-1-11(2-14(5-13)22(28,29)30)17-7-20(40-10-38)18(8-19(17)39-9-37)12-3-15(23(31,32)33)6-16(4-12)24(34,35)36/h1-8H/b39-19+,40-20+.
What are the key properties of [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 580.33 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 118121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).