2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile

C42H14N10S — CID 134386098

IUPAC2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3nc(C#N)c4ccccc4n3)ccc2-c2c1sc1c2-c2ccc(-c3nc(C#N)c4ccccc4n3)cc2C1=C(C#N)C#N
InChIInChI=1S/C42H14N10S/c43-15-23(16-44)35-29-13-21(41-49-31-7-3-1-5-27(31)33(19-47)51-41)9-11-25(29)37-38-26-12-10-22(42-50-32-8-4-2-6-28(32)34(20-48)52-42)14-30(26)36(24(17-45)18-46)40(38)53-39(35)37/h1-14H
InChIKeyKXDDPDRTVGSUKB-UHFFFAOYSA-N
MW690.71 g/mol
LogP8.37
Rot. Bonds2

About 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile

2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile (PubChem CID 134386098) has the molecular formula C42H14N10S and a molecular weight of 690.71 g/mol. Its IUPAC name is 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile.

Molecular Properties

Compound Name2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile
PubChem CID134386098
Molecular FormulaC42H14N10S
Molecular Weight690.71 g/mol
Exact Mass690.11
IUPAC Name2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3nc(C#N)c4ccccc4n3)ccc2-c2c1sc1c2-c2ccc(-c3nc(C#N)c4ccccc4n3)cc2C1=C(C#N)C#N
InChIInChI=1S/C42H14N10S/c43-15-23(16-44)35-29-13-21(41-49-31-7-3-1-5-27(31)33(19-47)51-41)9-11-25(29)37-38-26-12-10-22(42-50-32-8-4-2-6-28(32)34(20-48)52-42)14-30(26)36(24(17-45)18-46)40(38)53-39(35)37/h1-14H
InChIKeyKXDDPDRTVGSUKB-UHFFFAOYSA-N
XLogP8.37
TPSA194.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile with MolForge

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Related Compounds

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
2-[6,16-bis(2-cyanopyrimidin-4-yl)-13-(dicyanomethylidene)-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]propanedinitrile
CID 134386103
2-[4-(dimethylamino)phenyl]quinazoline-4-carbonitrile
CID 102339086
2-thiophen-2-ylquinazoline-4-carbonitrile
CID 166594802
2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile
CID 171468675
2-[(13E)-13-(1-cyanoethylidene)-6,16-bis[4-(trifluoromethoxy)phenyl]-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]propanedinitrile
CID 145303372
2-(2-amino-1-cyanoindeno[2,1-b]thiophen-4-ylidene)propanedinitrile
CID 102383190
2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-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]propanedinitrile
CID 134386329
2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
CID 142501720
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 176848103
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886
2-[3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzonitrile
CID 170215168

Frequently Asked Questions

What is the IUPAC name of 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile?
The IUPAC name of 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile (CID 134386098) is 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile.
What is the SMILES notation for 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile?
The canonical SMILES for 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile is N#CC(C#N)=C1c2cc(-c3nc(C#N)c4ccccc4n3)ccc2-c2c1sc1c2-c2ccc(-c3nc(C#N)c4ccccc4n3)cc2C1=C(C#N)C#N.
What is the InChIKey of 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile?
The InChIKey is KXDDPDRTVGSUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H14N10S/c43-15-23(16-44)35-29-13-21(41-49-31-7-3-1-5-27(31)33(19-47)51-41)9-11-25(29)37-38-26-12-10-22(42-50-32-8-4-2-6-28(32)34(20-48)52-42)14-30(26)36(24(17-45)18-46)40(38)53-39(35)37/h1-14H.
What are the key properties of 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile?
2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile has a molecular weight of 690.71 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,16-bis(4-cyanoquinazolin-2-yl)-13-(dicyanomethylidene)-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]propanedinitrile is sourced from PubChem (CID 134386098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).