2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C44H40F3N5O3S2 — CID 176800583

IUPAC2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C(F)(F)F)sc3c3sc(/C=C/c4ccc(N(CCO)CCO)cc4)cc32)cc1
InChIInChI=1S/C44H40F3N5O3S2/c1-3-4-5-6-7-29-10-15-33(16-11-29)52-38-24-34(17-12-30-8-13-32(14-9-30)51(20-22-53)21-23-54)56-41(38)42-39(52)25-35(57-42)18-19-37-36(28-50)40(31(26-48)27-49)55-43(37,2)44(45,46)47/h8-19,24-25,53-54H,3-7,20-23H2,1-2H3/b17-12+,19-18+
InChIKeyCQGXKLFLIYGLRB-GWWCOBQGSA-N
MW807.96 g/mol
LogP10.48
Rot. Bonds15

About 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 176800583) has the molecular formula C44H40F3N5O3S2 and a molecular weight of 807.96 g/mol. Its IUPAC name is 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID176800583
Molecular FormulaC44H40F3N5O3S2
Molecular Weight807.96 g/mol
Exact Mass807.25
IUPAC Name2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C(F)(F)F)sc3c3sc(/C=C/c4ccc(N(CCO)CCO)cc4)cc32)cc1
InChIInChI=1S/C44H40F3N5O3S2/c1-3-4-5-6-7-29-10-15-33(16-11-29)52-38-24-34(17-12-30-8-13-32(14-9-30)51(20-22-53)21-23-54)56-41(38)42-39(52)25-35(57-42)18-19-37-36(28-50)40(31(26-48)27-49)55-43(37,2)44(45,46)47/h8-19,24-25,53-54H,3-7,20-23H2,1-2H3/b17-12+,19-18+
InChIKeyCQGXKLFLIYGLRB-GWWCOBQGSA-N
XLogP10.48
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 176800583) is 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C(F)(F)F)sc3c3sc(/C=C/c4ccc(N(CCO)CCO)cc4)cc32)cc1.
What is the InChIKey of 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is CQGXKLFLIYGLRB-GWWCOBQGSA-N. The full InChI is InChI=1S/C44H40F3N5O3S2/c1-3-4-5-6-7-29-10-15-33(16-11-29)52-38-24-34(17-12-30-8-13-32(14-9-30)51(20-22-53)21-23-54)56-41(38)42-39(52)25-35(57-42)18-19-37-36(28-50)40(31(26-48)27-49)55-43(37,2)44(45,46)47/h8-19,24-25,53-54H,3-7,20-23H2,1-2H3/b17-12+,19-18+.
What are the key properties of 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 807.96 g/mol, XLogP of 10.48, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 176800583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).