4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole

C20H14BrI2NOSe — CID 135008037

IUPAC4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole
SMILESCOc1ccc2cc(C3=NC(c4ccc(Br)cc4)=C[Se]3(I)I)ccc2c1
InChIInChI=1S/C20H14BrI2NOSe/c1-25-18-9-6-14-10-16(3-2-15(14)11-18)20-24-19(12-26(20,22)23)13-4-7-17(21)8-5-13/h2-12H,1H3
InChIKeyBYRXHEKUVAYTLV-UHFFFAOYSA-N
MW697.01 g/mol
LogP6.85
Rot. Bonds3

About 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole

4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole (PubChem CID 135008037) has the molecular formula C20H14BrI2NOSe and a molecular weight of 697.01 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole
PubChem CID135008037
Molecular FormulaC20H14BrI2NOSe
Molecular Weight697.01 g/mol
Exact Mass696.75
IUPAC Name4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole
SMILESCOc1ccc2cc(C3=NC(c4ccc(Br)cc4)=C[Se]3(I)I)ccc2c1
InChIInChI=1S/C20H14BrI2NOSe/c1-25-18-9-6-14-10-16(3-2-15(14)11-18)20-24-19(12-26(20,22)23)13-4-7-17(21)8-5-13/h2-12H,1H3
InChIKeyBYRXHEKUVAYTLV-UHFFFAOYSA-N
XLogP6.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.01
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole?
The IUPAC name of 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole (CID 135008037) is 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole.
What is the SMILES notation for 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole?
The canonical SMILES for 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole is COc1ccc2cc(C3=NC(c4ccc(Br)cc4)=C[Se]3(I)I)ccc2c1.
What is the InChIKey of 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole?
The InChIKey is BYRXHEKUVAYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrI2NOSe/c1-25-18-9-6-14-10-16(3-2-15(14)11-18)20-24-19(12-26(20,22)23)13-4-7-17(21)8-5-13/h2-12H,1H3.
What are the key properties of 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole?
4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole has a molecular weight of 697.01 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,1-diiodo-2-(6-methoxynaphthalen-2-yl)-1,3-selenazole is sourced from PubChem (CID 135008037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).