4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole

C31H24N2 — CID 71415012

IUPAC4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole
SMILESCc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24N2/c1-20-11-15-22(16-12-20)29-30(23-17-13-21(2)14-18-23)33-31(32-29)28-19-24-7-3-4-8-25(24)26-9-5-6-10-27(26)28/h3-19H,1-2H3,(H,32,33)
InChIKeyHZFCROQRAYCJQI-UHFFFAOYSA-N
MW424.55 g/mol
LogP8.33
Rot. Bonds3

About 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole

4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole (PubChem CID 71415012) has the molecular formula C31H24N2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole.

Molecular Properties

Compound Name4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole
PubChem CID71415012
Molecular FormulaC31H24N2
Molecular Weight424.55 g/mol
Exact Mass424.19
IUPAC Name4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole
SMILESCc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24N2/c1-20-11-15-22(16-12-20)29-30(23-17-13-21(2)14-18-23)33-31(32-29)28-19-24-7-3-4-8-25(24)26-9-5-6-10-27(26)28/h3-19H,1-2H3,(H,32,33)
InChIKeyHZFCROQRAYCJQI-UHFFFAOYSA-N
XLogP8.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole?
The IUPAC name of 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole (CID 71415012) is 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole.
What is the SMILES notation for 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole?
The canonical SMILES for 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole is Cc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole?
The InChIKey is HZFCROQRAYCJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2/c1-20-11-15-22(16-12-20)29-30(23-17-13-21(2)14-18-23)33-31(32-29)28-19-24-7-3-4-8-25(24)26-9-5-6-10-27(26)28/h3-19H,1-2H3,(H,32,33).
What are the key properties of 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole?
4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole has a molecular weight of 424.55 g/mol, XLogP of 8.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methylphenyl)-2-phenanthren-9-yl-1H-imidazole is sourced from PubChem (CID 71415012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).