2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole

C23H12BrI2N3 — CID 2846966

IUPAC2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole
SMILESBrc1ccc2[nH]cc(-c3nc4c5ccc(I)cc5c5cc(I)ccc5c4[nH]3)c2c1
InChIInChI=1S/C23H12BrI2N3/c24-11-1-6-20-18(7-11)19(10-27-20)23-28-21-14-4-2-12(25)8-16(14)17-9-13(26)3-5-15(17)22(21)29-23/h1-10,27H,(H,28,29)
InChIKeyKOUYZLWHQGKAIB-UHFFFAOYSA-N
MW664.08 g/mol
LogP7.99
Rot. Bonds1

About 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole

2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole (PubChem CID 2846966) has the molecular formula C23H12BrI2N3 and a molecular weight of 664.08 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole
PubChem CID2846966
Molecular FormulaC23H12BrI2N3
Molecular Weight664.08 g/mol
Exact Mass662.83
IUPAC Name2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole
SMILESBrc1ccc2[nH]cc(-c3nc4c5ccc(I)cc5c5cc(I)ccc5c4[nH]3)c2c1
InChIInChI=1S/C23H12BrI2N3/c24-11-1-6-20-18(7-11)19(10-27-20)23-28-21-14-4-2-12(25)8-16(14)17-9-13(26)3-5-15(17)22(21)29-23/h1-10,27H,(H,28,29)
InChIKeyKOUYZLWHQGKAIB-UHFFFAOYSA-N
XLogP7.99
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.08
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole (CID 2846966) is 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole is Brc1ccc2[nH]cc(-c3nc4c5ccc(I)cc5c5cc(I)ccc5c4[nH]3)c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole?
The InChIKey is KOUYZLWHQGKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrI2N3/c24-11-1-6-20-18(7-11)19(10-27-20)23-28-21-14-4-2-12(25)8-16(14)17-9-13(26)3-5-15(17)22(21)29-23/h1-10,27H,(H,28,29).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole has a molecular weight of 664.08 g/mol, XLogP of 7.99, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-6,9-diiodo-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 2846966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).