2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione

C24H26N2O2Se2 — CID 44521232

IUPAC2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCCC[Se]c2ccccc2)C(=O)C=C1NCCC[Se]c1ccccc1
InChIInChI=1S/C24H26N2O2Se2/c27-23-18-22(26-14-8-16-30-20-11-5-2-6-12-20)24(28)17-21(23)25-13-7-15-29-19-9-3-1-4-10-19/h1-6,9-12,17-18,25-26H,7-8,13-16H2
InChIKeyHVKGOIHCBNMMOP-UHFFFAOYSA-N
MW532.40 g/mol
LogP1.76
Rot. Bonds12

About 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione

2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 44521232) has the molecular formula C24H26N2O2Se2 and a molecular weight of 532.40 g/mol. Its IUPAC name is 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID44521232
Molecular FormulaC24H26N2O2Se2
Molecular Weight532.40 g/mol
Exact Mass534.03
IUPAC Name2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCCC[Se]c2ccccc2)C(=O)C=C1NCCC[Se]c1ccccc1
InChIInChI=1S/C24H26N2O2Se2/c27-23-18-22(26-14-8-16-30-20-11-5-2-6-12-20)24(28)17-21(23)25-13-7-15-29-19-9-3-1-4-10-19/h1-6,9-12,17-18,25-26H,7-8,13-16H2
InChIKeyHVKGOIHCBNMMOP-UHFFFAOYSA-N
XLogP1.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione (CID 44521232) is 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(NCCC[Se]c2ccccc2)C(=O)C=C1NCCC[Se]c1ccccc1.
What is the InChIKey of 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HVKGOIHCBNMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2Se2/c27-23-18-22(26-14-8-16-30-20-11-5-2-6-12-20)24(28)17-21(23)25-13-7-15-29-19-9-3-1-4-10-19/h1-6,9-12,17-18,25-26H,7-8,13-16H2.
What are the key properties of 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 532.40 g/mol, XLogP of 1.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-phenylselanylpropylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44521232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).