5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C37H24N4O3 — CID 59685410

IUPAC5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)C(=O)N1
InChIInChI=1S/C37H24N4O3/c42-35-29(36(43)39-37(44)38-35)12-7-8-23-16-21-34-30(22-23)28-11-3-6-15-33(28)41(34)25-19-17-24(18-20-25)40-31-13-4-1-9-26(31)27-10-2-5-14-32(27)40/h1-22H,(H2,38,39,42,43,44)/b8-7+
InChIKeyOPFHANAUQATAFD-BQYQJAHWSA-N
MW572.62 g/mol
LogP7.19
Rot. Bonds4

About 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 59685410) has the molecular formula C37H24N4O3 and a molecular weight of 572.62 g/mol. Its IUPAC name is 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID59685410
Molecular FormulaC37H24N4O3
Molecular Weight572.62 g/mol
Exact Mass572.18
IUPAC Name5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)C(=O)N1
InChIInChI=1S/C37H24N4O3/c42-35-29(36(43)39-37(44)38-35)12-7-8-23-16-21-34-30(22-23)28-11-3-6-15-33(28)41(34)25-19-17-24(18-20-25)40-31-13-4-1-9-26(31)27-10-2-5-14-32(27)40/h1-22H,(H2,38,39,42,43,44)/b8-7+
InChIKeyOPFHANAUQATAFD-BQYQJAHWSA-N
XLogP7.19
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 59685410) is 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OPFHANAUQATAFD-BQYQJAHWSA-N. The full InChI is InChI=1S/C37H24N4O3/c42-35-29(36(43)39-37(44)38-35)12-7-8-23-16-21-34-30(22-23)28-11-3-6-15-33(28)41(34)25-19-17-24(18-20-25)40-31-13-4-1-9-26(31)27-10-2-5-14-32(27)40/h1-22H,(H2,38,39,42,43,44)/b8-7+.
What are the key properties of 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 572.62 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59685410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).