(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile

C42H37N3OS — CID 157424302

IUPAC(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3c(C)c(-c4cc(C)cc(C)c4)c(C)c(-c4cc(C)cc(C)c4)c3C)c3nsnc23)cc1
InChIInChI=1S/C42H37N3OS/c1-23-15-24(2)18-33(17-23)38-27(5)39(34-19-25(3)16-26(4)20-34)29(7)40(28(38)6)37-14-13-36(41-42(37)45-47-44-41)32-11-9-31(10-12-32)21-35(22-43)30(8)46/h9-21H,1-8H3/b35-21+
InChIKeyVJRVJTMTRRQPEX-XICOUIIWSA-N
MW631.85 g/mol
LogP11.01
Rot. Bonds6

About (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile

(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile (PubChem CID 157424302) has the molecular formula C42H37N3OS and a molecular weight of 631.85 g/mol. Its IUPAC name is (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile
PubChem CID157424302
Molecular FormulaC42H37N3OS
Molecular Weight631.85 g/mol
Exact Mass631.27
IUPAC Name(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3c(C)c(-c4cc(C)cc(C)c4)c(C)c(-c4cc(C)cc(C)c4)c3C)c3nsnc23)cc1
InChIInChI=1S/C42H37N3OS/c1-23-15-24(2)18-33(17-23)38-27(5)39(34-19-25(3)16-26(4)20-34)29(7)40(28(38)6)37-14-13-36(41-42(37)45-47-44-41)32-11-9-31(10-12-32)21-35(22-43)30(8)46/h9-21H,1-8H3/b35-21+
InChIKeyVJRVJTMTRRQPEX-XICOUIIWSA-N
XLogP11.01
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile (CID 157424302) is (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3c(C)c(-c4cc(C)cc(C)c4)c(C)c(-c4cc(C)cc(C)c4)c3C)c3nsnc23)cc1.
What is the InChIKey of (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile?
The InChIKey is VJRVJTMTRRQPEX-XICOUIIWSA-N. The full InChI is InChI=1S/C42H37N3OS/c1-23-15-24(2)18-33(17-23)38-27(5)39(34-19-25(3)16-26(4)20-34)29(7)40(28(38)6)37-14-13-36(41-42(37)45-47-44-41)32-11-9-31(10-12-32)21-35(22-43)30(8)46/h9-21H,1-8H3/b35-21+.
What are the key properties of (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile has a molecular weight of 631.85 g/mol, XLogP of 11.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 157424302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).