2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione

C47H38N2O4 — CID 90484882

IUPAC2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione
SMILESCOc1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)[nH]c2-c2ccc(OC)cc2)cc1.Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24N2O2.C16H14O2/c1-34-24-15-11-20(12-16-24)29-30(21-13-17-25(35-2)18-14-21)33-31(32-29)28-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)28;1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-19H,1-2H3,(H,32,33);3-10H,1-2H3
InChIKeyAMCOGVGUYSBQSC-UHFFFAOYSA-N
MW694.83 g/mol
LogP11.10
Rot. Bonds8

About 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione

2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione (PubChem CID 90484882) has the molecular formula C47H38N2O4 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione
PubChem CID90484882
Molecular FormulaC47H38N2O4
Molecular Weight694.83 g/mol
Exact Mass694.28
IUPAC Name2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione
SMILESCOc1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)[nH]c2-c2ccc(OC)cc2)cc1.Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24N2O2.C16H14O2/c1-34-24-15-11-20(12-16-24)29-30(21-13-17-25(35-2)18-14-21)33-31(32-29)28-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)28;1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-19H,1-2H3,(H,32,33);3-10H,1-2H3
InChIKeyAMCOGVGUYSBQSC-UHFFFAOYSA-N
XLogP11.10
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione?
The IUPAC name of 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione (CID 90484882) is 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione.
What is the SMILES notation for 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione?
The canonical SMILES for 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione is COc1ccc(-c2nc(-c3c4ccccc4cc4ccccc34)[nH]c2-c2ccc(OC)cc2)cc1.Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione?
The InChIKey is AMCOGVGUYSBQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2.C16H14O2/c1-34-24-15-11-20(12-16-24)29-30(21-13-17-25(35-2)18-14-21)33-31(32-29)28-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)28;1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-19H,1-2H3,(H,32,33);3-10H,1-2H3.
What are the key properties of 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione?
2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione has a molecular weight of 694.83 g/mol, XLogP of 11.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-4,5-bis(4-methoxyphenyl)-1H-imidazole;1,2-bis(4-methylphenyl)ethane-1,2-dione is sourced from PubChem (CID 90484882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).