5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile

C44H12N12S — CID 134386372

IUPAC5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(-c3cccc4nc(C#N)c(C#N)nc34)ccc2-c2c1sc1c2-c2ccc(-c3cccc4nc(C#N)c(C#N)nc34)cc2C1=C(C#N)C#N
InChIInChI=1S/C44H12N12S/c45-13-23(14-46)37-29-11-21(25-3-1-5-31-41(25)55-35(19-51)33(17-49)53-31)7-9-27(29)39-40-28-10-8-22(12-30(28)38(24(15-47)16-48)44(40)57-43(37)39)26-4-2-6-32-42(26)56-36(20-52)34(18-50)54-32/h1-12H
InChIKeyLBNGVNUFJCYMFL-UHFFFAOYSA-N
MW740.73 g/mol
LogP8.11
Rot. Bonds2

About 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile

5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile (PubChem CID 134386372) has the molecular formula C44H12N12S and a molecular weight of 740.73 g/mol. Its IUPAC name is 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile
PubChem CID134386372
Molecular FormulaC44H12N12S
Molecular Weight740.73 g/mol
Exact Mass740.10
IUPAC Name5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(-c3cccc4nc(C#N)c(C#N)nc34)ccc2-c2c1sc1c2-c2ccc(-c3cccc4nc(C#N)c(C#N)nc34)cc2C1=C(C#N)C#N
InChIInChI=1S/C44H12N12S/c45-13-23(14-46)37-29-11-21(25-3-1-5-31-41(25)55-35(19-51)33(17-49)53-31)7-9-27(29)39-40-28-10-8-22(12-30(28)38(24(15-47)16-48)44(40)57-43(37)39)26-4-2-6-32-42(26)56-36(20-52)34(18-50)54-32/h1-12H
InChIKeyLBNGVNUFJCYMFL-UHFFFAOYSA-N
XLogP8.11
TPSA241.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile?
The IUPAC name of 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile (CID 134386372) is 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile.
What is the SMILES notation for 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile?
The canonical SMILES for 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile is N#CC(C#N)=C1c2cc(-c3cccc4nc(C#N)c(C#N)nc34)ccc2-c2c1sc1c2-c2ccc(-c3cccc4nc(C#N)c(C#N)nc34)cc2C1=C(C#N)C#N.
What is the InChIKey of 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile?
The InChIKey is LBNGVNUFJCYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H12N12S/c45-13-23(14-46)37-29-11-21(25-3-1-5-31-41(25)55-35(19-51)33(17-49)53-31)7-9-27(29)39-40-28-10-8-22(12-30(28)38(24(15-47)16-48)44(40)57-43(37)39)26-4-2-6-32-42(26)56-36(20-52)34(18-50)54-32/h1-12H.
What are the key properties of 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile?
5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile has a molecular weight of 740.73 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,13-bis(dicyanomethylidene)-16-(2,3-dicyanoquinoxalin-5-yl)-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-6-yl]quinoxaline-2,3-dicarbonitrile is sourced from PubChem (CID 134386372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).