bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)

C38H27BrIrN3S2 — CID 59336508

IUPACbromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)
SMILESBrc1c[c-]ccc1.Cc1ccccn1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H8NS.C6H4Br.C6H7N.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6;/h2*1-6,8-9H;1-2,4-5H;2-5H,1H3;/q3*-1;;+3
InChIKeyCQCOKXHMRJITJV-UHFFFAOYSA-N
MW861.91 g/mol
LogP11.16
Rot. Bonds2

About bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)

bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole) (PubChem CID 59336508) has the molecular formula C38H27BrIrN3S2 and a molecular weight of 861.91 g/mol. Its IUPAC name is bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole).

Molecular Properties

Compound Namebromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)
PubChem CID59336508
Molecular FormulaC38H27BrIrN3S2
Molecular Weight861.91 g/mol
Exact Mass861.05
IUPAC Namebromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)
SMILESBrc1c[c-]ccc1.Cc1ccccn1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H8NS.C6H4Br.C6H7N.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6;/h2*1-6,8-9H;1-2,4-5H;2-5H,1H3;/q3*-1;;+3
InChIKeyCQCOKXHMRJITJV-UHFFFAOYSA-N
XLogP11.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.91
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)?
The IUPAC name of bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole) (CID 59336508) is bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole).
What is the SMILES notation for bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)?
The canonical SMILES for bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole) is Brc1c[c-]ccc1.Cc1ccccn1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)?
The InChIKey is CQCOKXHMRJITJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C6H4Br.C6H7N.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6;/h2*1-6,8-9H;1-2,4-5H;2-5H,1H3;/q3*-1;;+3.
What are the key properties of bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole)?
bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 861.91 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;iridium(3+);2-methylpyridine;bis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 59336508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).