2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile

C40H33N3OS — CID 89336593

IUPAC2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)OC2=C1CCC/C2=C\c1sc(N2CCCCC2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C40H33N3OS/c41-26-32(27-42)34-25-35(28-14-5-1-6-15-28)44-39-31(20-13-21-33(34)39)24-36-37(29-16-7-2-8-17-29)38(30-18-9-3-10-19-30)40(45-36)43-22-11-4-12-23-43/h1-3,5-10,14-19,24-25H,4,11-13,20-23H2/b31-24+
InChIKeyZJEZRSYXURYZFM-QFMPWRQOSA-N
MW603.79 g/mol
LogP10.31
Rot. Bonds5

About 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile

2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile (PubChem CID 89336593) has the molecular formula C40H33N3OS and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile
PubChem CID89336593
Molecular FormulaC40H33N3OS
Molecular Weight603.79 g/mol
Exact Mass603.23
IUPAC Name2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)OC2=C1CCC/C2=C\c1sc(N2CCCCC2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C40H33N3OS/c41-26-32(27-42)34-25-35(28-14-5-1-6-15-28)44-39-31(20-13-21-33(34)39)24-36-37(29-16-7-2-8-17-29)38(30-18-9-3-10-19-30)40(45-36)43-22-11-4-12-23-43/h1-3,5-10,14-19,24-25H,4,11-13,20-23H2/b31-24+
InChIKeyZJEZRSYXURYZFM-QFMPWRQOSA-N
XLogP10.31
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile (CID 89336593) is 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(c2ccccc2)OC2=C1CCC/C2=C\c1sc(N2CCCCC2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?
The InChIKey is ZJEZRSYXURYZFM-QFMPWRQOSA-N. The full InChI is InChI=1S/C40H33N3OS/c41-26-32(27-42)34-25-35(28-14-5-1-6-15-28)44-39-31(20-13-21-33(34)39)24-36-37(29-16-7-2-8-17-29)38(30-18-9-3-10-19-30)40(45-36)43-22-11-4-12-23-43/h1-3,5-10,14-19,24-25H,4,11-13,20-23H2/b31-24+.
What are the key properties of 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile?
2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile has a molecular weight of 603.79 g/mol, XLogP of 10.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8E)-8-[(3,4-diphenyl-5-piperidin-1-ylthiophen-2-yl)methylidene]-2-phenyl-6,7-dihydro-5H-chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 89336593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).