5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione

C33H29NO2Se — CID 171405674

IUPAC5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione
SMILESCCc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(CC)cc1C=C1C(=O)c2c[se]cc2C1=O
InChIInChI=1S/C33H29NO2Se/c1-5-20-17-30(21(6-2)15-22(20)16-23-31(35)24-18-37-19-25(24)32(23)36)34-28-13-9-7-11-26(28)33(3,4)27-12-8-10-14-29(27)34/h7-19H,5-6H2,1-4H3
InChIKeyHJIGWCCOFVQTHQ-UHFFFAOYSA-N
MW550.56 g/mol
LogP7.44
Rot. Bonds4

About 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione

5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione (PubChem CID 171405674) has the molecular formula C33H29NO2Se and a molecular weight of 550.56 g/mol. Its IUPAC name is 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione.

Molecular Properties

Compound Name5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione
PubChem CID171405674
Molecular FormulaC33H29NO2Se
Molecular Weight550.56 g/mol
Exact Mass551.14
IUPAC Name5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione
SMILESCCc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(CC)cc1C=C1C(=O)c2c[se]cc2C1=O
InChIInChI=1S/C33H29NO2Se/c1-5-20-17-30(21(6-2)15-22(20)16-23-31(35)24-18-37-19-25(24)32(23)36)34-28-13-9-7-11-26(28)33(3,4)27-12-8-10-14-29(27)34/h7-19H,5-6H2,1-4H3
InChIKeyHJIGWCCOFVQTHQ-UHFFFAOYSA-N
XLogP7.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione?
The IUPAC name of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione (CID 171405674) is 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione.
What is the SMILES notation for 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione?
The canonical SMILES for 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione is CCc1cc(N2c3ccccc3C(C)(C)c3ccccc32)c(CC)cc1C=C1C(=O)c2c[se]cc2C1=O.
What is the InChIKey of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione?
The InChIKey is HJIGWCCOFVQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO2Se/c1-5-20-17-30(21(6-2)15-22(20)16-23-31(35)24-18-37-19-25(24)32(23)36)34-28-13-9-7-11-26(28)33(3,4)27-12-8-10-14-29(27)34/h7-19H,5-6H2,1-4H3.
What are the key properties of 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione?
5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione has a molecular weight of 550.56 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(9,9-dimethylacridin-10-yl)-2,5-diethylphenyl]methylidene]cyclopenta[c]selenophene-4,6-dione is sourced from PubChem (CID 171405674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).