4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline

C25H17BrN2O — CID 57357110

IUPAC4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
SMILESCOc1ccc(-c2ccnc3c2ccc2c(-c4ccc(Br)cc4)ccnc23)cc1
InChIInChI=1S/C25H17BrN2O/c1-29-19-8-4-17(5-9-19)21-13-15-28-25-23(21)11-10-22-20(12-14-27-24(22)25)16-2-6-18(26)7-3-16/h2-15H,1H3
InChIKeyRWQLGFLBXVSMNQ-UHFFFAOYSA-N
MW441.33 g/mol
LogP6.89
Rot. Bonds3

About 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline

4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline (PubChem CID 57357110) has the molecular formula C25H17BrN2O and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
PubChem CID57357110
Molecular FormulaC25H17BrN2O
Molecular Weight441.33 g/mol
Exact Mass440.05
IUPAC Name4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
SMILESCOc1ccc(-c2ccnc3c2ccc2c(-c4ccc(Br)cc4)ccnc23)cc1
InChIInChI=1S/C25H17BrN2O/c1-29-19-8-4-17(5-9-19)21-13-15-28-25-23(21)11-10-22-20(12-14-27-24(22)25)16-2-6-18(26)7-3-16/h2-15H,1H3
InChIKeyRWQLGFLBXVSMNQ-UHFFFAOYSA-N
XLogP6.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline?
The IUPAC name of 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline (CID 57357110) is 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline?
The canonical SMILES for 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline is COc1ccc(-c2ccnc3c2ccc2c(-c4ccc(Br)cc4)ccnc23)cc1.
What is the InChIKey of 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline?
The InChIKey is RWQLGFLBXVSMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O/c1-29-19-8-4-17(5-9-19)21-13-15-28-25-23(21)11-10-22-20(12-14-27-24(22)25)16-2-6-18(26)7-3-16/h2-15H,1H3.
What are the key properties of 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline?
4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline has a molecular weight of 441.33 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline is sourced from PubChem (CID 57357110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).