2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C40H44N4O5S2 — CID 171455062

IUPAC2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCC1(CCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)sc2-c2sc(-c3ccc(N(CCO)CCO)cc3OC)cc21
InChIInChI=1S/C40H44N4O5S2/c1-6-8-14-40(15-9-7-2)32-22-35(29-12-10-27(20-33(29)47-5)44(16-18-45)17-19-46)51-37(32)38-34(48-40)21-28(50-38)11-13-31-30(25-43)36(26(23-41)24-42)49-39(31,3)4/h10-13,20-22,45-46H,6-9,14-19H2,1-5H3/b13-11+
InChIKeyNJNNVMBHNSZYHH-ACCUITESSA-N
MW724.95 g/mol
LogP8.85
Rot. Bonds15

About 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455062) has the molecular formula C40H44N4O5S2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID171455062
Molecular FormulaC40H44N4O5S2
Molecular Weight724.95 g/mol
Exact Mass724.28
IUPAC Name2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCC1(CCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)sc2-c2sc(-c3ccc(N(CCO)CCO)cc3OC)cc21
InChIInChI=1S/C40H44N4O5S2/c1-6-8-14-40(15-9-7-2)32-22-35(29-12-10-27(20-33(29)47-5)44(16-18-45)17-19-46)51-37(32)38-34(48-40)21-28(50-38)11-13-31-30(25-43)36(26(23-41)24-42)49-39(31,3)4/h10-13,20-22,45-46H,6-9,14-19H2,1-5H3/b13-11+
InChIKeyNJNNVMBHNSZYHH-ACCUITESSA-N
XLogP8.85
TPSA142.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549543
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
CID 169423985
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
CID 160875256
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88857469
2-[3-cyano-4-[(E)-2-[15-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-11,11-dihexyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 176800575
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138594042
2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549998
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88856805
2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 46702929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455062) is 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCC1(CCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)sc2-c2sc(-c3ccc(N(CCO)CCO)cc3OC)cc21.
What is the InChIKey of 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is NJNNVMBHNSZYHH-ACCUITESSA-N. The full InChI is InChI=1S/C40H44N4O5S2/c1-6-8-14-40(15-9-7-2)32-22-35(29-12-10-27(20-33(29)47-5)44(16-18-45)17-19-46)51-37(32)38-34(48-40)21-28(50-38)11-13-31-30(25-43)36(26(23-41)24-42)49-39(31,3)4/h10-13,20-22,45-46H,6-9,14-19H2,1-5H3/b13-11+.
What are the key properties of 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 724.95 g/mol, XLogP of 8.85, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[11-[4-[bis(2-hydroxyethyl)amino]-2-methoxyphenyl]-8,8-dibutyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).