2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline

C23H12BrIN2O — CID 163935880

IUPAC2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline
SMILESBrc1cc(-c2nc3c4ccccc4ccn3c2I)cc2c1oc1ccccc12
InChIInChI=1S/C23H12BrIN2O/c24-18-12-14(11-17-16-7-3-4-8-19(16)28-21(17)18)20-22(25)27-10-9-13-5-1-2-6-15(13)23(27)26-20/h1-12H
InChIKeyRMTKNORFJJBLII-UHFFFAOYSA-N
MW539.17 g/mol
LogP7.42
Rot. Bonds1

About 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline

2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline (PubChem CID 163935880) has the molecular formula C23H12BrIN2O and a molecular weight of 539.17 g/mol. Its IUPAC name is 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline
PubChem CID163935880
Molecular FormulaC23H12BrIN2O
Molecular Weight539.17 g/mol
Exact Mass537.92
IUPAC Name2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline
SMILESBrc1cc(-c2nc3c4ccccc4ccn3c2I)cc2c1oc1ccccc12
InChIInChI=1S/C23H12BrIN2O/c24-18-12-14(11-17-16-7-3-4-8-19(16)28-21(17)18)20-22(25)27-10-9-13-5-1-2-6-15(13)23(27)26-20/h1-12H
InChIKeyRMTKNORFJJBLII-UHFFFAOYSA-N
XLogP7.42
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.17
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-phenyl-6-[2-(3-phenylimidazo[2,1-a]isoquinolin-2-yl)dibenzofuran-4-yl]-2-pyridinyl]phenol
CID 169318154
4-bromodibenzofuran-2-amine
CID 122462972
2-[4-phenyl-6-[2-(3-phenylimidazo[2,1-a]isoquinolin-2-yl)-3H-dibenzofuran-3-id-4-yl]-2-pyridinyl]phenol;platinum
CID 169318153
17-oxa-12-azaheptacyclo[13.10.1.02,11.05,10.012,26.016,24.018,23]hexacosa-1(26),2(11),3,5,7,9,13,15,18,20,22,24-dodecaene
CID 162480456
4-bromo-2-propan-2-yldibenzofuran
CID 166912960
4-bromo-2-(2-methylpropyl)dibenzofuran
CID 166913108
2-[4-(2-methylphenyl)-6-[2-(3-phenylimidazo[2,1-a]isoquinolin-2-yl)-3H-dibenzofuran-3-id-4-yl]-2-pyridinyl]phenol;platinum
CID 169318232
(4-bromodibenzofuran-2-yl)oxy-diphenylphosphane
CID 141477714
3-(4-dibenzofuran-4-ylphenyl)-6-[5-[2-[3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinolin-9-yl]phenyl]naphthalen-2-yl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 123748371
4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine
CID 164802757
6-bromo-[1]benzofuro[2,3-h]isoquinoline
CID 164837106
3-bromophenanthro[1,2-b][1]benzofuran
CID 132507376

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline?
The IUPAC name of 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline (CID 163935880) is 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline.
What is the SMILES notation for 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline?
The canonical SMILES for 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline is Brc1cc(-c2nc3c4ccccc4ccn3c2I)cc2c1oc1ccccc12.
What is the InChIKey of 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline?
The InChIKey is RMTKNORFJJBLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrIN2O/c24-18-12-14(11-17-16-7-3-4-8-19(16)28-21(17)18)20-22(25)27-10-9-13-5-1-2-6-15(13)23(27)26-20/h1-12H.
What are the key properties of 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline?
2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline has a molecular weight of 539.17 g/mol, XLogP of 7.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromodibenzofuran-2-yl)-3-iodoimidazo[2,1-a]isoquinoline is sourced from PubChem (CID 163935880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).