2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

C21H11Br2N5 — CID 135440181

IUPAC2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESBrc1cc(Br)c2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1
InChIInChI=1S/C21H11Br2N5/c22-10-7-13-14(9-26-16(13)15(23)8-10)21-27-19-11-3-1-5-24-17(11)18-12(20(19)28-21)4-2-6-25-18/h1-9,26H,(H,27,28)
InChIKeyGMDMRHMHSORACA-UHFFFAOYSA-N
MW493.16 g/mol
LogP6.33
Rot. Bonds1

About 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 135440181) has the molecular formula C21H11Br2N5 and a molecular weight of 493.16 g/mol. Its IUPAC name is 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID135440181
Molecular FormulaC21H11Br2N5
Molecular Weight493.16 g/mol
Exact Mass490.94
IUPAC Name2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESBrc1cc(Br)c2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1
InChIInChI=1S/C21H11Br2N5/c22-10-7-13-14(9-26-16(13)15(23)8-10)21-27-19-11-3-1-5-24-17(11)18-12(20(19)28-21)4-2-6-25-18/h1-9,26H,(H,27,28)
InChIKeyGMDMRHMHSORACA-UHFFFAOYSA-N
XLogP6.33
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.16
LogP ≤ 56.33
H-Bond Donors ≤ 52
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 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 135440181) is 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is Brc1cc(Br)c2[nH]cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1.
What is the InChIKey of 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is GMDMRHMHSORACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Br2N5/c22-10-7-13-14(9-26-16(13)15(23)8-10)21-27-19-11-3-1-5-24-17(11)18-12(20(19)28-21)4-2-6-25-18/h1-9,26H,(H,27,28).
What are the key properties of 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 493.16 g/mol, XLogP of 6.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 135440181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).