2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C47H39N3OS2 — CID 138637346

IUPAC2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C5/C(=O)c6ccccc6C5=C(C#N)C#N)s4)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C47H39N3OS2/c1-46(2,3)32-13-19-35(20-14-32)50(36-21-15-33(16-22-36)47(4,5)6)34-17-11-30(12-18-34)41-25-26-43(53-41)42-24-23-37(52-42)27-40-44(31(28-48)29-49)38-9-7-8-10-39(38)45(40)51/h7-27H,1-6H3/b40-27+
InChIKeyBQGPPMVCHGRJRK-WOQJSSNBSA-N
MW725.98 g/mol
LogP13.29
Rot. Bonds6

About 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 138637346) has the molecular formula C47H39N3OS2 and a molecular weight of 725.98 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID138637346
Molecular FormulaC47H39N3OS2
Molecular Weight725.98 g/mol
Exact Mass725.25
IUPAC Name2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C5/C(=O)c6ccccc6C5=C(C#N)C#N)s4)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C47H39N3OS2/c1-46(2,3)32-13-19-35(20-14-32)50(36-21-15-33(16-22-36)47(4,5)6)34-17-11-30(12-18-34)41-25-26-43(53-41)42-24-23-37(52-42)27-40-44(31(28-48)29-49)38-9-7-8-10-39(38)45(40)51/h7-27H,1-6H3/b40-27+
InChIKeyBQGPPMVCHGRJRK-WOQJSSNBSA-N
XLogP13.29
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 138637346) is 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C5/C(=O)c6ccccc6C5=C(C#N)C#N)s4)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is BQGPPMVCHGRJRK-WOQJSSNBSA-N. The full InChI is InChI=1S/C47H39N3OS2/c1-46(2,3)32-13-19-35(20-14-32)50(36-21-15-33(16-22-36)47(4,5)6)34-17-11-30(12-18-34)41-25-26-43(53-41)42-24-23-37(52-42)27-40-44(31(28-48)29-49)38-9-7-8-10-39(38)45(40)51/h7-27H,1-6H3/b40-27+.
What are the key properties of 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 725.98 g/mol, XLogP of 13.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 138637346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).