(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile

C22H5F3N8OS — CID 158460038

IUPAC(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2nc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)nc2/C1=C(/C#N)[N+]#[C-]
InChIInChI=1S/C22H5F3N8OS/c1-8-6-30-16-14-15-17-19(33-11(7-31-17)34-22(23,24)25)13(10(5-27)29-3)21(15)35-20(14)12(18(16)32-8)9(4-26)28-2/h6-7H,1H3/b12-9+,13-10-
InChIKeyLYDJROUIJHTDCH-FMYPVGJQSA-N
MW486.40 g/mol
LogP4.90
Rot. Bonds1

About (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 158460038) has the molecular formula C22H5F3N8OS and a molecular weight of 486.40 g/mol. Its IUPAC name is (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
PubChem CID158460038
Molecular FormulaC22H5F3N8OS
Molecular Weight486.40 g/mol
Exact Mass486.03
IUPAC Name(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2nc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)nc2/C1=C(/C#N)[N+]#[C-]
InChIInChI=1S/C22H5F3N8OS/c1-8-6-30-16-14-15-17-19(33-11(7-31-17)34-22(23,24)25)13(10(5-27)29-3)21(15)35-20(14)12(18(16)32-8)9(4-26)28-2/h6-7H,1H3/b12-9+,13-10-
InChIKeyLYDJROUIJHTDCH-FMYPVGJQSA-N
XLogP4.90
TPSA117.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
CID 159334093
2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 146396182
(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile
CID 158497239
(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
CID 58518245
(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile
CID 140854354
(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile
CID 158440871
(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
CID 58518259
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
(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
(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile
CID 158979777
(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58509761
(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 166498001

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile (CID 158460038) is (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2nc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)nc2/C1=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is LYDJROUIJHTDCH-FMYPVGJQSA-N. The full InChI is InChI=1S/C22H5F3N8OS/c1-8-6-30-16-14-15-17-19(33-11(7-31-17)34-22(23,24)25)13(10(5-27)29-3)21(15)35-20(14)12(18(16)32-8)9(4-26)28-2/h6-7H,1H3/b12-9+,13-10-.
What are the key properties of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 486.40 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158460038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).