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

C49H77NO6S2Si — CID 58609105

IUPAC3,4-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
SMILESCCCCOc1c(C=O)sc(/C=C/c2sc(/C=C/c3ccc(N(CC)CCCCCCO[Si](C)(C)C(C)(C)C)cc3)c(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C49H77NO6S2Si/c1-11-16-33-52-45-41(29-26-39-24-27-40(28-25-39)50(15-5)32-22-20-21-23-37-56-59(9,10)49(6,7)8)57-42(46(45)53-34-17-12-2)30-31-43-47(54-35-18-13-3)48(44(38-51)58-43)55-36-19-14-4/h24-31,38H,11-23,32-37H2,1-10H3/b29-26+,31-30+
InChIKeyPBGSSCZTCUKVDT-WRIFKRQOSA-N
MW868.38 g/mol
LogP15.09
Rot. Bonds31

About 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

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 (PubChem CID 58609105) has the molecular formula C49H77NO6S2Si and a molecular weight of 868.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID58609105
Molecular FormulaC49H77NO6S2Si
Molecular Weight868.38 g/mol
Exact Mass867.50
IUPAC Name3,4-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
SMILESCCCCOc1c(C=O)sc(/C=C/c2sc(/C=C/c3ccc(N(CC)CCCCCCO[Si](C)(C)C(C)(C)C)cc3)c(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C49H77NO6S2Si/c1-11-16-33-52-45-41(29-26-39-24-27-40(28-25-39)50(15-5)32-22-20-21-23-37-56-59(9,10)49(6,7)8)57-42(46(45)53-34-17-12-2)30-31-43-47(54-35-18-13-3)48(44(38-51)58-43)55-36-19-14-4/h24-31,38H,11-23,32-37H2,1-10H3/b29-26+,31-30+
InChIKeyPBGSSCZTCUKVDT-WRIFKRQOSA-N
XLogP15.09
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.38
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
CID 11362428
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]prop-2-enal
CID 139740845
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
7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
CID 146625397
3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
CID 131843520
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
4-(dibutylamino)benzaldehyde
CID 605391
N,N-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 10694288
tert-butyl-hexacosoxy-dimethylsilane
CID 6430213
4-[N-ethyl-4-(2-pyridin-4-ylethenyl)anilino]butyl acetate
CID 70404215
5-[4-[7-[tert-butyl(dimethyl)silyl]oxyheptyl-methylamino]phenyl]thieno[3,2-b]thiophene-2-carbaldehyde
CID 176889309

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1c(C=O)sc(/C=C/c2sc(/C=C/c3ccc(N(CC)CCCCCCO[Si](C)(C)C(C)(C)C)cc3)c(OCCCC)c2OCCCC)c1OCCCC.
What is the InChIKey of 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?
The InChIKey is PBGSSCZTCUKVDT-WRIFKRQOSA-N. The full InChI is InChI=1S/C49H77NO6S2Si/c1-11-16-33-52-45-41(29-26-39-24-27-40(28-25-39)50(15-5)32-22-20-21-23-37-56-59(9,10)49(6,7)8)57-42(46(45)53-34-17-12-2)30-31-43-47(54-35-18-13-3)48(44(38-51)58-43)55-36-19-14-4/h24-31,38H,11-23,32-37H2,1-10H3/b29-26+,31-30+.
What are the key properties of 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?
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 has a molecular weight of 868.38 g/mol, XLogP of 15.09, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58609105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).