carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene

C21H27IrN-6 — CID 59336501

IUPACcarbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene
SMILESCc1ccc[n-]1.[CH3-].[CH3-].[CH3-].[CH3-].[Ir].[c-]1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9.C5H6N.4CH3.Ir/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-3-2-4-6-5;;;;;/h1-5,7-10H;2-4H,1H3;4*1H3;/q6*-1;
InChIKeyZXJYGLMCCAHSQG-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.90
Rot. Bonds1

About carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene

carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene (PubChem CID 59336501) has the molecular formula C21H27IrN-6 and a molecular weight of 485.67 g/mol. Its IUPAC name is carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene.

Molecular Properties

Compound Namecarbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene
PubChem CID59336501
Molecular FormulaC21H27IrN-6
Molecular Weight485.67 g/mol
Exact Mass486.18
IUPAC Namecarbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene
SMILESCc1ccc[n-]1.[CH3-].[CH3-].[CH3-].[CH3-].[Ir].[c-]1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9.C5H6N.4CH3.Ir/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-3-2-4-6-5;;;;;/h1-5,7-10H;2-4H,1H3;4*1H3;/q6*-1;
InChIKeyZXJYGLMCCAHSQG-UHFFFAOYSA-N
XLogP5.90
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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phenylbenzene
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2-methylpyrrol-1-ide;pyrrol-1-ide;ruthenium(2+)
CID 87512404
bromozinc(1+);1-tert-butyl-4-phenylbenzene
CID 146002241
CID 162140615
CID 162140615
methylbenzene
CID 5150539
berkelium;methylbenzene;1,4-xylene
CID 160800494
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
methylbenzene;tungsten
CID 58806185

Frequently Asked Questions

What is the IUPAC name of carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene?
The IUPAC name of carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene (CID 59336501) is carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene.
What is the SMILES notation for carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene?
The canonical SMILES for carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene is Cc1ccc[n-]1.[CH3-].[CH3-].[CH3-].[CH3-].[Ir].[c-]1cccc(-c2ccccc2)c1.
What is the InChIKey of carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene?
The InChIKey is ZXJYGLMCCAHSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9.C5H6N.4CH3.Ir/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-3-2-4-6-5;;;;;/h1-5,7-10H;2-4H,1H3;4*1H3;/q6*-1;.
What are the key properties of carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene?
carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene has a molecular weight of 485.67 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium;2-methylpyrrol-1-ide;phenylbenzene is sourced from PubChem (CID 59336501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).