2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile

C25H12N6S4 — CID 165001263

IUPAC2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile
SMILESCC1(C)c2cc(-c3ccc(N=C(C#N)C#N)s3)sc2-c2sc(-c3ccc(N=C(C#N)C#N)s3)cc21
InChIInChI=1S/C25H12N6S4/c1-25(2)15-7-19(17-3-5-21(32-17)30-13(9-26)10-27)34-23(15)24-16(25)8-20(35-24)18-4-6-22(33-18)31-14(11-28)12-29/h3-8H,1-2H3
InChIKeyYYXDSHLVWJNSTA-UHFFFAOYSA-N
MW524.68 g/mol
LogP7.81
Rot. Bonds4

About 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile

2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile (PubChem CID 165001263) has the molecular formula C25H12N6S4 and a molecular weight of 524.68 g/mol. Its IUPAC name is 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile.

Molecular Properties

Compound Name2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile
PubChem CID165001263
Molecular FormulaC25H12N6S4
Molecular Weight524.68 g/mol
Exact Mass524.00
IUPAC Name2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile
SMILESCC1(C)c2cc(-c3ccc(N=C(C#N)C#N)s3)sc2-c2sc(-c3ccc(N=C(C#N)C#N)s3)cc21
InChIInChI=1S/C25H12N6S4/c1-25(2)15-7-19(17-3-5-21(32-17)30-13(9-26)10-27)34-23(15)24-16(25)8-20(35-24)18-4-6-22(33-18)31-14(11-28)12-29/h3-8H,1-2H3
InChIKeyYYXDSHLVWJNSTA-UHFFFAOYSA-N
XLogP7.81
TPSA119.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile with MolForge

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Related Compounds

N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164964612
N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164967549
N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165086832
CID 164759308
CID 164759308
benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 174006209
4-tert-butyl-10-[5-[2-(5-tert-butylthiophen-2-yl)ethenyl]thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 90863260
5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine
CID 143844034
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051132
hydroxy-[5-[10-[5-[hydroxy(dimethyl)silyl]thiophen-2-yl]-7,7-diphenyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-dimethylsilane
CID 132991922
2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile
CID 164951286
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051131
N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165009755

Frequently Asked Questions

What is the IUPAC name of 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile?
The IUPAC name of 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile (CID 165001263) is 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile.
What is the SMILES notation for 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile?
The canonical SMILES for 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile is CC1(C)c2cc(-c3ccc(N=C(C#N)C#N)s3)sc2-c2sc(-c3ccc(N=C(C#N)C#N)s3)cc21.
What is the InChIKey of 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile?
The InChIKey is YYXDSHLVWJNSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12N6S4/c1-25(2)15-7-19(17-3-5-21(32-17)30-13(9-26)10-27)34-23(15)24-16(25)8-20(35-24)18-4-6-22(33-18)31-14(11-28)12-29/h3-8H,1-2H3.
What are the key properties of 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile?
2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile has a molecular weight of 524.68 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 165001263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).