3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde

C49H51N3O3S3 — CID 139250900

IUPAC3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)c3nsnc23)sc1C=O
InChIInChI=1S/C49H51N3O3S3/c1-5-7-9-11-13-35-31-45(42-28-29-43(49-48(42)50-58-51-49)46-32-36(47(33-53)57-46)14-12-10-8-6-2)56-44(35)30-17-34-15-18-37(19-16-34)52(38-20-24-40(54-3)25-21-38)39-22-26-41(55-4)27-23-39/h15-33H,5-14H2,1-4H3/b30-17+
InChIKeyZBRJIIURPSGTIR-OCSSWDANSA-N
MW826.17 g/mol
LogP14.86
Rot. Bonds20

About 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde

3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde (PubChem CID 139250900) has the molecular formula C49H51N3O3S3 and a molecular weight of 826.17 g/mol. Its IUPAC name is 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
PubChem CID139250900
Molecular FormulaC49H51N3O3S3
Molecular Weight826.17 g/mol
Exact Mass825.31
IUPAC Name3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)c3nsnc23)sc1C=O
InChIInChI=1S/C49H51N3O3S3/c1-5-7-9-11-13-35-31-45(42-28-29-43(49-48(42)50-58-51-49)46-32-36(47(33-53)57-46)14-12-10-8-6-2)56-44(35)30-17-34-15-18-37(19-16-34)52(38-20-24-40(54-3)25-21-38)39-22-26-41(55-4)27-23-39/h15-33H,5-14H2,1-4H3/b30-17+
InChIKeyZBRJIIURPSGTIR-OCSSWDANSA-N
XLogP14.86
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.17
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
The IUPAC name of 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde (CID 139250900) is 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(/C=C/c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)c3nsnc23)sc1C=O.
What is the InChIKey of 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
The InChIKey is ZBRJIIURPSGTIR-OCSSWDANSA-N. The full InChI is InChI=1S/C49H51N3O3S3/c1-5-7-9-11-13-35-31-45(42-28-29-43(49-48(42)50-58-51-49)46-32-36(47(33-53)57-46)14-12-10-8-6-2)56-44(35)30-17-34-15-18-37(19-16-34)52(38-20-24-40(54-3)25-21-38)39-22-26-41(55-4)27-23-39/h15-33H,5-14H2,1-4H3/b30-17+.
What are the key properties of 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde?
3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde has a molecular weight of 826.17 g/mol, XLogP of 14.86, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139250900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).