2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C54H70N4O6S2 — CID 76836900

IUPAC2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C1=C(C=Cc2sc(C=Cc3sc(C=Cc4ccc(N(CC)CCCCCCO)cc4)c(OCCCC)c3OCCCC)c(OCCCC)c2OCCCC)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C54H70N4O6S2/c1-9-14-34-60-50-44(28-24-40-22-25-42(26-23-40)58(13-5)32-20-18-19-21-33-59)65-46(52(50)62-36-16-11-3)30-31-47-53(63-37-17-12-4)51(61-35-15-10-2)45(66-47)29-27-43-48(57-8)49(41(38-55)39-56)64-54(43,6)7/h22-31,59H,9-21,32-37H2,1-7H3
InChIKeyQDBGWPIYDHUFBV-UHFFFAOYSA-N
MW935.31 g/mol
LogP14.54
Rot. Bonds30

About 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 76836900) has the molecular formula C54H70N4O6S2 and a molecular weight of 935.31 g/mol. Its IUPAC name is 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID76836900
Molecular FormulaC54H70N4O6S2
Molecular Weight935.31 g/mol
Exact Mass934.47
IUPAC Name2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C1=C(C=Cc2sc(C=Cc3sc(C=Cc4ccc(N(CC)CCCCCCO)cc4)c(OCCCC)c3OCCCC)c(OCCCC)c2OCCCC)C(C)(C)OC1=C(C#N)C#N
InChIInChI=1S/C54H70N4O6S2/c1-9-14-34-60-50-44(28-24-40-22-25-42(26-23-40)58(13-5)32-20-18-19-21-33-59)65-46(52(50)62-36-16-11-3)30-31-47-53(63-37-17-12-4)51(61-35-15-10-2)45(66-47)29-27-43-48(57-8)49(41(38-55)39-56)64-54(43,6)7/h22-31,59H,9-21,32-37H2,1-7H3
InChIKeyQDBGWPIYDHUFBV-UHFFFAOYSA-N
XLogP14.54
TPSA121.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.31
LogP ≤ 514.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 153411908
2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-N-[4-oxo-4-[4-(1,2,2-trifluoroethenoxy)phenyl]butyl]anilino]ethyl 4-(1,2,2-trifluoroethenoxy)benzoate
CID 89372438
2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 158905125
2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
CID 155787686
3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl-ethylamino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophene-2-carbaldehyde
CID 58609105
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
CID 148793658
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-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-3-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 173034437
(2E)-2-isocyano-2-[3-isocyano-5,5-dimethyl-4-[(E)-2-[4-[methyl-(12-methyl-4-oxotridecyl)amino]phenyl]ethenyl]furan-2-ylidene]acetonitrile
CID 159277906
ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate
CID 72536695
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-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 76836900) is 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(C=Cc2sc(C=Cc3sc(C=Cc4ccc(N(CC)CCCCCCO)cc4)c(OCCCC)c3OCCCC)c(OCCCC)c2OCCCC)C(C)(C)OC1=C(C#N)C#N.
What is the InChIKey of 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is QDBGWPIYDHUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N4O6S2/c1-9-14-34-60-50-44(28-24-40-22-25-42(26-23-40)58(13-5)32-20-18-19-21-33-59)65-46(52(50)62-36-16-11-3)30-31-47-53(63-37-17-12-4)51(61-35-15-10-2)45(66-47)29-27-43-48(57-8)49(41(38-55)39-56)64-54(43,6)7/h22-31,59H,9-21,32-37H2,1-7H3.
What are the key properties of 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 935.31 g/mol, XLogP of 14.54, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 76836900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).