10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium

C27H21BrN3+ — CID 2319091

IUPAC10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium
SMILESCc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCc2ccc4cccnc4c2-3)cc1
InChIInChI=1S/C27H21BrN3/c1-18-4-13-23(14-5-18)31-24(19-8-11-22(28)12-9-19)17-30-25(31)15-10-21-7-6-20-3-2-16-29-26(20)27(21)30/h2-9,11-14,16-17H,10,15H2,1H3/q+1
InChIKeyXZGBHFABTFSDLU-UHFFFAOYSA-N
MW467.39 g/mol
LogP6.14
Rot. Bonds2

About 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium

10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium (PubChem CID 2319091) has the molecular formula C27H21BrN3+ and a molecular weight of 467.39 g/mol. Its IUPAC name is 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium.

Molecular Properties

Compound Name10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium
PubChem CID2319091
Molecular FormulaC27H21BrN3+
Molecular Weight467.39 g/mol
Exact Mass466.09
IUPAC Name10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium
SMILESCc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCc2ccc4cccnc4c2-3)cc1
InChIInChI=1S/C27H21BrN3/c1-18-4-13-23(14-5-18)31-24(19-8-11-22(28)12-9-19)17-30-25(31)15-10-21-7-6-20-3-2-16-29-26(20)27(21)30/h2-9,11-14,16-17H,10,15H2,1H3/q+1
InChIKeyXZGBHFABTFSDLU-UHFFFAOYSA-N
XLogP6.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium?
The IUPAC name of 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium (CID 2319091) is 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium.
What is the SMILES notation for 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium?
The canonical SMILES for 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium is Cc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCc2ccc4cccnc4c2-3)cc1.
What is the InChIKey of 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium?
The InChIKey is XZGBHFABTFSDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN3/c1-18-4-13-23(14-5-18)31-24(19-8-11-22(28)12-9-19)17-30-25(31)15-10-21-7-6-20-3-2-16-29-26(20)27(21)30/h2-9,11-14,16-17H,10,15H2,1H3/q+1.
What are the key properties of 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium?
10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium has a molecular weight of 467.39 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1,2-a][1,10]phenanthrolin-12-ium is sourced from PubChem (CID 2319091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).