CID 59340216

C12H7BrIrN- — CID 59340216

IUPAC—
SMILES[CH]c1cccc(-c2[c-]ccc(Br)c2)n1.[Ir]
InChIInChI=1S/C12H7BrN.Ir/c1-9-4-2-7-12(14-9)10-5-3-6-11(13)8-10;/h1-4,6-8H;/q-1;
InChIKeyBUZCWXLPMHIRQD-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.37
Rot. Bonds1

About CID 59340216

CID 59340216 (PubChem CID 59340216) has the molecular formula C12H7BrIrN- and a molecular weight of 437.32 g/mol.

Molecular Properties

Compound NameCID 59340216
PubChem CID59340216
Molecular FormulaC12H7BrIrN-
Molecular Weight437.32 g/mol
Exact Mass436.94
IUPAC Name—
SMILES[CH]c1cccc(-c2[c-]ccc(Br)c2)n1.[Ir]
InChIInChI=1S/C12H7BrN.Ir/c1-9-4-2-7-12(14-9)10-5-3-6-11(13)8-10;/h1-4,6-8H;/q-1;
InChIKeyBUZCWXLPMHIRQD-UHFFFAOYSA-N
XLogP3.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
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iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
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2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
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2-(3-bromobenzene-6-id-1-yl)pyridine;13,13-dimethyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;13,13-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;platinum
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1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
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Frequently Asked Questions

What is the IUPAC name of CID 59340216?
The IUPAC name of CID 59340216 (CID 59340216) is not available.
What is the SMILES notation for CID 59340216?
The canonical SMILES for CID 59340216 is [CH]c1cccc(-c2[c-]ccc(Br)c2)n1.[Ir].
What is the InChIKey of CID 59340216?
The InChIKey is BUZCWXLPMHIRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN.Ir/c1-9-4-2-7-12(14-9)10-5-3-6-11(13)8-10;/h1-4,6-8H;/q-1;.
What are the key properties of CID 59340216?
CID 59340216 has a molecular weight of 437.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59340216 is sourced from PubChem (CID 59340216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).