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

C42H38F3N5O2S2 — CID 171455082

IUPAC2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2c2sc(-c3ccc(N(C)CCO)cc3)cc21
InChIInChI=1S/C42H38F3N5O2S2/c1-3-4-5-6-7-11-20-50-35-23-32(53-39(35)40-36(50)24-37(54-40)28-14-16-31(17-15-28)49(2)21-22-51)18-19-34-33(27-48)38(29(25-46)26-47)52-41(34,42(43,44)45)30-12-9-8-10-13-30/h8-10,12-19,23-24,51H,3-7,11,20-22H2,1-2H3/b19-18+
InChIKeyKOTCHMNXWRSZNG-VHEBQXMUSA-N
MW765.93 g/mol
LogP11.00
Rot. Bonds14

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

2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455082) has the molecular formula C42H38F3N5O2S2 and a molecular weight of 765.93 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID171455082
Molecular FormulaC42H38F3N5O2S2
Molecular Weight765.93 g/mol
Exact Mass765.24
IUPAC Name2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2c2sc(-c3ccc(N(C)CCO)cc3)cc21
InChIInChI=1S/C42H38F3N5O2S2/c1-3-4-5-6-7-11-20-50-35-23-32(53-39(35)40-36(50)24-37(54-40)28-14-16-31(17-15-28)49(2)21-22-51)18-19-34-33(27-48)38(29(25-46)26-47)52-41(34,42(43,44)45)30-12-9-8-10-13-30/h8-10,12-19,23-24,51H,3-7,11,20-22H2,1-2H3/b19-18+
InChIKeyKOTCHMNXWRSZNG-VHEBQXMUSA-N
XLogP11.00
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.93
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-[11-[4-(dipropylamino)-2-methylphenyl]-7,14-bis(4-methylphenyl)-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 169876601
2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 169876722
2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455005
2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455013
2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455051
2-[3-cyano-4-[(E)-2-(3,17-dihexyl-14-phenyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl)ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455089
2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-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 171455090
2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455117
2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile
CID 176800577
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
(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
CID 67962210
2-[3-cyano-4-[(E)-2-[10-[4-(dimethylamino)phenyl]-7-(4-hexylphenyl)-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 171455042

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455082) is 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2c2sc(-c3ccc(N(C)CCO)cc3)cc21.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is KOTCHMNXWRSZNG-VHEBQXMUSA-N. The full InChI is InChI=1S/C42H38F3N5O2S2/c1-3-4-5-6-7-11-20-50-35-23-32(53-39(35)40-36(50)24-37(54-40)28-14-16-31(17-15-28)49(2)21-22-51)18-19-34-33(27-48)38(29(25-46)26-47)52-41(34,42(43,44)45)30-12-9-8-10-13-30/h8-10,12-19,23-24,51H,3-7,11,20-22H2,1-2H3/b19-18+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 765.93 g/mol, XLogP of 11.00, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).