3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole

C29H21FN2 — CID 139244554

IUPAC3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole
SMILESCc1cc(C)cc(-n2c(-c3ccc(F)cc3)nc3c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C29H21FN2/c1-18-15-19(2)17-22(16-18)32-28-26-10-6-4-8-24(26)23-7-3-5-9-25(23)27(28)31-29(32)20-11-13-21(30)14-12-20/h3-17H,1-2H3
InChIKeyKIACMRIARXPCKW-UHFFFAOYSA-N
MW416.50 g/mol
LogP7.75
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole

3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole (PubChem CID 139244554) has the molecular formula C29H21FN2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole
PubChem CID139244554
Molecular FormulaC29H21FN2
Molecular Weight416.50 g/mol
Exact Mass416.17
IUPAC Name3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole
SMILESCc1cc(C)cc(-n2c(-c3ccc(F)cc3)nc3c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C29H21FN2/c1-18-15-19(2)17-22(16-18)32-28-26-10-6-4-8-24(26)23-7-3-5-9-25(23)27(28)31-29(32)20-11-13-21(30)14-12-20/h3-17H,1-2H3
InChIKeyKIACMRIARXPCKW-UHFFFAOYSA-N
XLogP7.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole (CID 139244554) is 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole is Cc1cc(C)cc(-n2c(-c3ccc(F)cc3)nc3c4ccccc4c4ccccc4c32)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole?
The InChIKey is KIACMRIARXPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2/c1-18-15-19(2)17-22(16-18)32-28-26-10-6-4-8-24(26)23-7-3-5-9-25(23)27(28)31-29(32)20-11-13-21(30)14-12-20/h3-17H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole?
3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole has a molecular weight of 416.50 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-(4-fluorophenyl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 139244554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).