N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline

C40H43N3O2S — CID 88856731

IUPACN,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/C=C/c3ccc(N(CCCC)CCCC)cc3OC)s2)C(C)(c2ccccc2)O/C1=C(\C)[N+]#[C-]
InChIInChI=1S/C40H43N3O2S/c1-8-10-27-43(28-11-9-2)33-22-21-31(37(29-33)44-7)17-15-16-20-34-23-24-35(46-34)25-26-36-38(42-6)39(30(3)41-5)45-40(36,4)32-18-13-12-14-19-32/h12-26,29H,8-11,27-28H2,1-4,7H3/b17-15+,20-16+,26-25+,39-30+
InChIKeySKASZLSBUDXSNF-QBBFOMRUSA-N
MW629.87 g/mol
LogP11.17
Rot. Bonds14

About N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline

N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline (PubChem CID 88856731) has the molecular formula C40H43N3O2S and a molecular weight of 629.87 g/mol. Its IUPAC name is N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline
PubChem CID88856731
Molecular FormulaC40H43N3O2S
Molecular Weight629.87 g/mol
Exact Mass629.31
IUPAC NameN,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/C=C/c3ccc(N(CCCC)CCCC)cc3OC)s2)C(C)(c2ccccc2)O/C1=C(\C)[N+]#[C-]
InChIInChI=1S/C40H43N3O2S/c1-8-10-27-43(28-11-9-2)33-22-21-31(37(29-33)44-7)17-15-16-20-34-23-24-35(46-34)25-26-36-38(42-6)39(30(3)41-5)45-40(36,4)32-18-13-12-14-19-32/h12-26,29H,8-11,27-28H2,1-4,7H3/b17-15+,20-16+,26-25+,39-30+
InChIKeySKASZLSBUDXSNF-QBBFOMRUSA-N
XLogP11.17
TPSA30.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(5-(4-methoxyphenyl)thiophen-2-yl)-N,N-dimethylbenzenamine
CID 44408841
2-amino-7-(diethylamino)-4-(3-thienyl)-4H-chromene-3-carbonitrile
CID 3154940
N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide
CID 90681962
2-amino-7-(diethylamino)-4-(2-thienyl)-4H-chromene-3-carbonitrile
CID 2835539
2-[4-[2-[5-[2-(4-dibutylamino-2-methoxyphenyl)vinyl]thiophene-2-yl]vinyl]-3-cyano-5-methyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667540
2-[4-[2-[5-[2-(4-dibutylamino-2-methoxyphenyl)vinyl]thiophene-2-yl]vinyl]-3-cyano-5-phenyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667541
2-[4-[2-[5-[2-(2-benzyloxy-4-dibutylaminophenyl)vinyl]thiophene-2-yl]vinyl]-3-cyano-5-methyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667545
2-[4-[2-[5-[2-(2-benzyloxy-4-dibutylaminophenyl)vinyl]thiophene-2-yl]vinyl]-3-cyano-5-phenyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667546
2-[4-[2-[5-[2-[4-dibutylamino-2-(tert-butyldiphenylsiloxy)phenyl)vinyl]thiophene-2-yl]vinyl]-3-cyano-5-methyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667558
2-[4-[2-[5-[4-(4-dibutylamino-2-methoxyphenyl)-1,3-butadienyl]thiophene-2-yl]vinyl]-3-cyano-5-methyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667581
2-[4-[2-[5-[4-(4-dibutylamino-2-methoxyphenyl)-1,3-butadienyl]thiophene-2-yl]vinyl]-3-cyano-5-phenyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667582
2-[4-[4-[5-[2-(4-dibutylamino-2-methoxyphenyl)vinyl]thiophene-2-yl]-1,3-butadienyl]-3-cyano-5-phenyl-5-trifluoromethyl-2(5H)-furanylidene]propanedinitrile
CID 86667583

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline?
The IUPAC name of N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline (CID 88856731) is N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline.
What is the SMILES notation for N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline?
The canonical SMILES for N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/C=C/c3ccc(N(CCCC)CCCC)cc3OC)s2)C(C)(c2ccccc2)O/C1=C(\C)[N+]#[C-].
What is the InChIKey of N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline?
The InChIKey is SKASZLSBUDXSNF-QBBFOMRUSA-N. The full InChI is InChI=1S/C40H43N3O2S/c1-8-10-27-43(28-11-9-2)33-22-21-31(37(29-33)44-7)17-15-16-20-34-23-24-35(46-34)25-26-36-38(42-6)39(30(3)41-5)45-40(36,4)32-18-13-12-14-19-32/h12-26,29H,8-11,27-28H2,1-4,7H3/b17-15+,20-16+,26-25+,39-30+.
What are the key properties of N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline?
N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline has a molecular weight of 629.87 g/mol, XLogP of 11.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline is sourced from PubChem (CID 88856731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).