[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

C52H37N3O4S4 — CID 58520108

IUPAC[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4cccs4)c4cccs4)cc(N(c4cccs4)c4cccs4)c3)cc2)cc1
InChIInChI=1S/C52H37N3O4S4/c1-3-51(56)58-45-25-17-38(18-26-45)36-13-21-40(22-14-36)53(41-23-15-37(16-24-41)39-19-27-46(28-20-39)59-52(57)4-2)42-33-43(54(47-9-5-29-60-47)48-10-6-30-61-48)35-44(34-42)55(49-11-7-31-62-49)50-12-8-32-63-50/h3-35H,1-2H2
InChIKeyLDPJPOIJSAAYBD-UHFFFAOYSA-N
MW896.15 g/mol
LogP15.86
Rot. Bonds15

About [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520108) has the molecular formula C52H37N3O4S4 and a molecular weight of 896.15 g/mol. Its IUPAC name is [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID58520108
Molecular FormulaC52H37N3O4S4
Molecular Weight896.15 g/mol
Exact Mass895.17
IUPAC Name[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4cccs4)c4cccs4)cc(N(c4cccs4)c4cccs4)c3)cc2)cc1
InChIInChI=1S/C52H37N3O4S4/c1-3-51(56)58-45-25-17-38(18-26-45)36-13-21-40(22-14-36)53(41-23-15-37(16-24-41)39-19-27-46(28-20-39)59-52(57)4-2)42-33-43(54(47-9-5-29-60-47)48-10-6-30-61-48)35-44(34-42)55(49-11-7-31-62-49)50-12-8-32-63-50/h3-35H,1-2H2
InChIKeyLDPJPOIJSAAYBD-UHFFFAOYSA-N
XLogP15.86
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-(5-methylthiophen-2-yl)phenyl] prop-2-enoate
CID 58520091
[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate
CID 143326286
[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089967
[4-[2-[4-[2,2-Diphenylethenyl(thiophen-2-yl)amino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596595
[4-[2-[4-[N-(2,2-dithiophen-2-ylethenyl)anilino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596597
[4-[2-[4-[2,2-Dithiophen-2-ylethenyl(thiophen-2-yl)amino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596641
[4-[2-[4-[N-[2,2-bis(1-benzothiophen-2-yl)ethenyl]anilino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596648
[4-(4-methyl-N-[4-[5-[2-[4-[(Z)-2-[5-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]thiophen-2-yl]ethenyl]phenyl]ethenyl]thiophen-2-yl]phenyl]anilino)phenyl] prop-2-enoate
CID 57735701
[4-[1-phenyl-2-[4-[4-[2-phenyl-2-(4-prop-2-enoyloxyphenyl)ethenyl]-N-thiophen-2-ylanilino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57757518
[4-[4-[2-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]prop-1-enyl]-N-thiophen-2-ylanilino]phenyl] prop-2-enoate
CID 57757569
[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520036
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520042

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520108) is [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4cccs4)c4cccs4)cc(N(c4cccs4)c4cccs4)c3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is LDPJPOIJSAAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O4S4/c1-3-51(56)58-45-25-17-38(18-26-45)36-13-21-40(22-14-36)53(41-23-15-37(16-24-41)39-19-27-46(28-20-39)59-52(57)4-2)42-33-43(54(47-9-5-29-60-47)48-10-6-30-61-48)35-44(34-42)55(49-11-7-31-62-49)50-12-8-32-63-50/h3-35H,1-2H2.
What are the key properties of [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 896.15 g/mol, XLogP of 15.86, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[3,5-bis(dithiophen-2-ylamino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).