2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C43H51N5OS2 — CID 171455110

IUPAC2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)sc2c2sc(-c3ccc(N(C)C)cc3)cc21
InChIInChI=1S/C43H51N5OS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-48-37-26-34(23-24-36-35(30-46)40(32(28-44)29-45)49-43(36,2)3)50-41(37)42-38(48)27-39(51-42)31-19-21-33(22-20-31)47(4)5/h19-24,26-27H,6-18,25H2,1-5H3/b24-23+
InChIKeyTYEIQUCVBDIUTN-WCWDXBQESA-N
MW718.05 g/mol
LogP12.69
Rot. Bonds18

About 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455110) has the molecular formula C43H51N5OS2 and a molecular weight of 718.05 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID171455110
Molecular FormulaC43H51N5OS2
Molecular Weight718.05 g/mol
Exact Mass717.35
IUPAC Name2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)sc2c2sc(-c3ccc(N(C)C)cc3)cc21
InChIInChI=1S/C43H51N5OS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-48-37-26-34(23-24-36-35(30-46)40(32(28-44)29-45)49-43(36,2)3)50-41(37)42-38(48)27-39(51-42)31-19-21-33(22-20-31)47(4)5/h19-24,26-27H,6-18,25H2,1-5H3/b24-23+
InChIKeyTYEIQUCVBDIUTN-WCWDXBQESA-N
XLogP12.69
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.05
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455110) is 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCCCCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)sc2c2sc(-c3ccc(N(C)C)cc3)cc21.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is TYEIQUCVBDIUTN-WCWDXBQESA-N. The full InChI is InChI=1S/C43H51N5OS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-48-37-26-34(23-24-36-35(30-46)40(32(28-44)29-45)49-43(36,2)3)50-41(37)42-38(48)27-39(51-42)31-19-21-33(22-20-31)47(4)5/h19-24,26-27H,6-18,25H2,1-5H3/b24-23+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 718.05 g/mol, XLogP of 12.69, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-pentadecyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).