2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

C40H41N5O2S — CID 132849872

IUPAC2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)cc2)cc1
InChIInChI=1S/C40H41N5O2S/c1-3-5-7-9-25-46-36-20-16-34(17-21-36)45(35-18-22-37(23-19-35)47-26-10-8-6-4-2)33-14-11-31(12-15-33)38-24-13-32(27-30(28-41)29-42)39-40(38)44-48-43-39/h11-24,27H,3-10,25-26H2,1-2H3
InChIKeyQBPPFYXMVRLFHM-UHFFFAOYSA-N
MW655.87 g/mol
LogP11.18
Rot. Bonds17

About 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 132849872) has the molecular formula C40H41N5O2S and a molecular weight of 655.87 g/mol. Its IUPAC name is 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
PubChem CID132849872
Molecular FormulaC40H41N5O2S
Molecular Weight655.87 g/mol
Exact Mass655.30
IUPAC Name2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)cc2)cc1
InChIInChI=1S/C40H41N5O2S/c1-3-5-7-9-25-46-36-20-16-34(17-21-36)45(35-18-22-37(23-19-35)47-26-10-8-6-4-2)33-14-11-31(12-15-33)38-24-13-32(27-30(28-41)29-42)39-40(38)44-48-43-39/h11-24,27H,3-10,25-26H2,1-2H3
InChIKeyQBPPFYXMVRLFHM-UHFFFAOYSA-N
XLogP11.18
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 132849872) is 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)c4nsnc34)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
The InChIKey is QBPPFYXMVRLFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O2S/c1-3-5-7-9-25-46-36-20-16-34(17-21-36)45(35-18-22-37(23-19-35)47-26-10-8-6-4-2)33-14-11-31(12-15-33)38-24-13-32(27-30(28-41)29-42)39-40(38)44-48-43-39/h11-24,27H,3-10,25-26H2,1-2H3.
What are the key properties of 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?
2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 655.87 g/mol, XLogP of 11.18, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 132849872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).