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

C34H10N10S — CID 134386103

IUPAC2-[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
SMILESN#CC(C#N)=C1c2cc(-c3ccnc(C#N)n3)ccc2-c2c1sc1c2-c2ccc(-c3ccnc(C#N)n3)cc2C1=C(C#N)C#N
InChIInChI=1S/C34H10N10S/c35-11-19(12-36)29-23-9-17(25-5-7-41-27(15-39)43-25)1-3-21(23)31-32-22-4-2-18(26-6-8-42-28(16-40)44-26)10-24(22)30(20(13-37)14-38)34(32)45-33(29)31/h1-10H
InChIKeyCFMZQHAPJYVHAN-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.06
Rot. Bonds2

About 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

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 (PubChem CID 134386103) has the molecular formula C34H10N10S and a molecular weight of 590.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134386103
Molecular FormulaC34H10N10S
Molecular Weight590.59 g/mol
Exact Mass590.08
IUPAC Name2-[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
SMILESN#CC(C#N)=C1c2cc(-c3ccnc(C#N)n3)ccc2-c2c1sc1c2-c2ccc(-c3ccnc(C#N)n3)cc2C1=C(C#N)C#N
InChIInChI=1S/C34H10N10S/c35-11-19(12-36)29-23-9-17(25-5-7-41-27(15-39)43-25)1-3-21(23)31-32-22-4-2-18(26-6-8-42-28(16-40)44-26)10-24(22)30(20(13-37)14-38)34(32)45-33(29)31/h1-10H
InChIKeyCFMZQHAPJYVHAN-UHFFFAOYSA-N
XLogP6.06
TPSA194.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1c2cc(-c3ccnc(C#N)n3)ccc2-c2c1sc1c2-c2ccc(-c3ccnc(C#N)n3)cc2C1=C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is CFMZQHAPJYVHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10N10S/c35-11-19(12-36)29-23-9-17(25-5-7-41-27(15-39)43-25)1-3-21(23)31-32-22-4-2-18(26-6-8-42-28(16-40)44-26)10-24(22)30(20(13-37)14-38)34(32)45-33(29)31/h1-10H.
What are the key properties of 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?
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 has a molecular weight of 590.59 g/mol, XLogP of 6.06, 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(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 is sourced from PubChem (CID 134386103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).