4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline

C44H36N3O3S3+ — CID 172764805

IUPAC4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)ccc1/C=C/c1sc(/C=C/c2ccc(/C=C/c3cc(-c4ccccc4)[s+]c(-c4ccccc4)c3)c3nsnc23)c2c1OCCO2
InChIInChI=1S/C44H36N3O3S3/c1-47(2)35-21-18-30(36(28-35)48-3)19-22-37-43-44(50-25-24-49-43)38(51-37)23-20-34-17-16-33(41-42(34)46-53-45-41)15-14-29-26-39(31-10-6-4-7-11-31)52-40(27-29)32-12-8-5-9-13-32/h4-23,26-28H,24-25H2,1-3H3/q+1/b22-19+
InChIKeyMEAUEISBKIDMBV-ZBJSNUHESA-N
MW750.99 g/mol
LogP11.79
Rot. Bonds10

About 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline

4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline (PubChem CID 172764805) has the molecular formula C44H36N3O3S3+ and a molecular weight of 750.99 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
PubChem CID172764805
Molecular FormulaC44H36N3O3S3+
Molecular Weight750.99 g/mol
Exact Mass750.19
IUPAC Name4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)ccc1/C=C/c1sc(/C=C/c2ccc(/C=C/c3cc(-c4ccccc4)[s+]c(-c4ccccc4)c3)c3nsnc23)c2c1OCCO2
InChIInChI=1S/C44H36N3O3S3/c1-47(2)35-21-18-30(36(28-35)48-3)19-22-37-43-44(50-25-24-49-43)38(51-37)23-20-34-17-16-33(41-42(34)46-53-45-41)15-14-29-26-39(31-10-6-4-7-11-31)52-40(27-29)32-12-8-5-9-13-32/h4-23,26-28H,24-25H2,1-3H3/q+1/b22-19+
InChIKeyMEAUEISBKIDMBV-ZBJSNUHESA-N
XLogP11.79
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline (CID 172764805) is 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline is COc1cc(N(C)C)ccc1/C=C/c1sc(/C=C/c2ccc(/C=C/c3cc(-c4ccccc4)[s+]c(-c4ccccc4)c3)c3nsnc23)c2c1OCCO2.
What is the InChIKey of 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The InChIKey is MEAUEISBKIDMBV-ZBJSNUHESA-N. The full InChI is InChI=1S/C44H36N3O3S3/c1-47(2)35-21-18-30(36(28-35)48-3)19-22-37-43-44(50-25-24-49-43)38(51-37)23-20-34-17-16-33(41-42(34)46-53-45-41)15-14-29-26-39(31-10-6-4-7-11-31)52-40(27-29)32-12-8-5-9-13-32/h4-23,26-28H,24-25H2,1-3H3/q+1/b22-19+.
What are the key properties of 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline has a molecular weight of 750.99 g/mol, XLogP of 11.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[(E)-2-[7-[(E)-2-(2,6-diphenylthiopyrylium-4-yl)ethenyl]-2,1,3-benzothiadiazol-4-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-3-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 172764805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).