4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione

C37H29N3O3 — CID 23386609

IUPAC4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCCn1c2ccccc2c2cc(/C=C/C3=CC(=C4C(=O)N(c5ccccc5)N(c5ccccc5)C4=O)C=C(C)O3)ccc21
InChIInChI=1S/C37H29N3O3/c1-3-38-33-17-11-10-16-31(33)32-23-26(19-21-34(32)38)18-20-30-24-27(22-25(2)43-30)35-36(41)39(28-12-6-4-7-13-28)40(37(35)42)29-14-8-5-9-15-29/h4-24H,3H2,1-2H3/b20-18+
InChIKeyFUJNSPKZWQZUNG-CZIZESTLSA-N
MW563.66 g/mol
LogP7.94
Rot. Bonds5

About 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione

4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 23386609) has the molecular formula C37H29N3O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID23386609
Molecular FormulaC37H29N3O3
Molecular Weight563.66 g/mol
Exact Mass563.22
IUPAC Name4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCCn1c2ccccc2c2cc(/C=C/C3=CC(=C4C(=O)N(c5ccccc5)N(c5ccccc5)C4=O)C=C(C)O3)ccc21
InChIInChI=1S/C37H29N3O3/c1-3-38-33-17-11-10-16-31(33)32-23-26(19-21-34(32)38)18-20-30-24-27(22-25(2)43-30)35-36(41)39(28-12-6-4-7-13-28)40(37(35)42)29-14-8-5-9-15-29/h4-24H,3H2,1-2H3/b20-18+
InChIKeyFUJNSPKZWQZUNG-CZIZESTLSA-N
XLogP7.94
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

9-ethyl-3-[2-[4-(2-pyridin-4-ylethenyl)phenyl]ethenyl]carbazole
CID 71403116
4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 159511675
3-(3-bromoprop-1-enyl)-9-ethylcarbazole
CID 79324160
1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole
CID 161385391
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207
9-ethyl-3-[(E)-2-thiophen-2-ylethenyl]carbazole
CID 139207175
(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-phenylimino-1,3-oxazolidin-4-one
CID 58958967
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
(5E)-3-ethyl-5-[(9-ethylcarbazol-3-yl)methylidene]-2-propylimino-1,3-oxazolidin-4-one
CID 59672435
(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
9-ethyl-3-[(E)-2-[6-[4-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]-3-pyridinyl]ethenyl]carbazole
CID 126628470
1-(2-aminophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 71372095

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione (CID 23386609) is 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione is CCn1c2ccccc2c2cc(/C=C/C3=CC(=C4C(=O)N(c5ccccc5)N(c5ccccc5)C4=O)C=C(C)O3)ccc21.
What is the InChIKey of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is FUJNSPKZWQZUNG-CZIZESTLSA-N. The full InChI is InChI=1S/C37H29N3O3/c1-3-38-33-17-11-10-16-31(33)32-23-26(19-21-34(32)38)18-20-30-24-27(22-25(2)43-30)35-36(41)39(28-12-6-4-7-13-28)40(37(35)42)29-14-8-5-9-15-29/h4-24H,3H2,1-2H3/b20-18+.
What are the key properties of 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione?
4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 563.66 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 23386609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).