2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

C44H52N2O6S2 — CID 137282413

IUPAC2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
SMILESCCCCN(CCCC)c1ccc(/C=C/c2cc(O)c(C3=C([O-])C(=c4c(O)cc(=C/C=C5\C=CC(=[N+](CCCC)CCCC)S5)cc4O)C3=O)c(O)c2)s1
InChIInChI=1S/C44H52N2O6S2/c1-5-9-21-45(22-10-6-2)37-19-17-31(53-37)15-13-29-25-33(47)39(34(48)26-29)41-43(51)42(44(41)52)40-35(49)27-30(28-36(40)50)14-16-32-18-20-38(54-32)46(23-11-7-3)24-12-8-4/h13-20,25-28H,5-12,21-24H2,1-4H3,(H4,47,48,49,50,51,52)/b15-13+
InChIKeyZAPJCVUKQOQQAR-FYWRMAATSA-N
MW769.04 g/mol
LogP7.63
Rot. Bonds17

About 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (PubChem CID 137282413) has the molecular formula C44H52N2O6S2 and a molecular weight of 769.04 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
PubChem CID137282413
Molecular FormulaC44H52N2O6S2
Molecular Weight769.04 g/mol
Exact Mass768.33
IUPAC Name2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
SMILESCCCCN(CCCC)c1ccc(/C=C/c2cc(O)c(C3=C([O-])C(=c4c(O)cc(=C/C=C5\C=CC(=[N+](CCCC)CCCC)S5)cc4O)C3=O)c(O)c2)s1
InChIInChI=1S/C44H52N2O6S2/c1-5-9-21-45(22-10-6-2)37-19-17-31(53-37)15-13-29-25-33(47)39(34(48)26-29)41-43(51)42(44(41)52)40-35(49)27-30(28-36(40)50)14-16-32-18-20-38(54-32)46(23-11-7-3)24-12-8-4/h13-20,25-28H,5-12,21-24H2,1-4H3,(H4,47,48,49,50,51,52)/b15-13+
InChIKeyZAPJCVUKQOQQAR-FYWRMAATSA-N
XLogP7.63
TPSA127.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (CID 137282413) is 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is CCCCN(CCCC)c1ccc(/C=C/c2cc(O)c(C3=C([O-])C(=c4c(O)cc(=C/C=C5\C=CC(=[N+](CCCC)CCCC)S5)cc4O)C3=O)c(O)c2)s1.
What is the InChIKey of 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The InChIKey is ZAPJCVUKQOQQAR-FYWRMAATSA-N. The full InChI is InChI=1S/C44H52N2O6S2/c1-5-9-21-45(22-10-6-2)37-19-17-31(53-37)15-13-29-25-33(47)39(34(48)26-29)41-43(51)42(44(41)52)40-35(49)27-30(28-36(40)50)14-16-32-18-20-38(54-32)46(23-11-7-3)24-12-8-4/h13-20,25-28H,5-12,21-24H2,1-4H3,(H4,47,48,49,50,51,52)/b15-13+.
What are the key properties of 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate has a molecular weight of 769.04 g/mol, XLogP of 7.63, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]-2,6-dihydroxyphenyl]-4-[4-[(2E)-2-(5-dibutylazaniumylidenethiophen-2-ylidene)ethylidene]-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 137282413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).