iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)

C27H36IrNO2- — CID 167366150

IUPACiridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.[CH2-]c1ccccc1-c1cc(C)c(-c2ccccc2)c(C)[n+]1[CH2-].[Ir]
InChIInChI=1S/C21H20N.2C3H8O.Ir/c1-15-10-8-9-13-19(15)20-14-16(2)21(17(3)22(20)4)18-11-6-5-7-12-18;2*1-3(2)4;/h5-14H,1,4H2,2-3H3;2*3-4H,1-2H3;/q-1;;;
InChIKeyRYPSRZJTWCHMKA-UHFFFAOYSA-N
MW598.81 g/mol
LogP5.52
Rot. Bonds2

About iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)

iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol) (PubChem CID 167366150) has the molecular formula C27H36IrNO2- and a molecular weight of 598.81 g/mol. Its IUPAC name is iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol).

Molecular Properties

Compound Nameiridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)
PubChem CID167366150
Molecular FormulaC27H36IrNO2-
Molecular Weight598.81 g/mol
Exact Mass599.24
IUPAC Nameiridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.[CH2-]c1ccccc1-c1cc(C)c(-c2ccccc2)c(C)[n+]1[CH2-].[Ir]
InChIInChI=1S/C21H20N.2C3H8O.Ir/c1-15-10-8-9-13-19(15)20-14-16(2)21(17(3)22(20)4)18-11-6-5-7-12-18;2*1-3(2)4;/h5-14H,1,4H2,2-3H3;2*3-4H,1-2H3;/q-1;;;
InChIKeyRYPSRZJTWCHMKA-UHFFFAOYSA-N
XLogP5.52
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

iridium;1-methanidyl-2-(2-methanidylphenyl)-4-methyl-5-phenylpyridin-1-ium;1-methanidyl-2-(2-methanidylphenyl)pyridin-1-ium;1-methanidyl-2-phenylpyridin-1-ium
CID 172513168
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
carbanide;iridium;1-methanidyl-2-(2-methanidylphenyl)-5-methylpyridin-1-ium
CID 164778588
1,2,3,5-tetramethyl-4-phenylbenzene
CID 14973977
1,2,5-trimethyl-3,4-diphenylbenzene
CID 19420158
2,7-dimethyl-1,4-diphenylnaphthalene
CID 46919192
iridium;1-methanidyl-2-[3-methanidyl-7-(2-phenylphenyl)dibenzofuran-2-yl]-4-(1-phenylethyl)pyridin-1-ium;[1-methanidyl-6-(2-methanidyl-4-phenylphenyl)-4-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 166573324
1,4-dimethyl-2-[2-(4-methylhexan-3-yl)phenyl]-5-phenylpyridin-1-ium
CID 164527844
1-methyl-2,3-diphenylbenzene;sulfane
CID 174862423
2-methyl-6-phenylphenol
CID 12592481
azane;1-methyl-2,3-diphenylbenzene
CID 175031313
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683

Frequently Asked Questions

What is the IUPAC name of iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)?
The IUPAC name of iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol) (CID 167366150) is iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol).
What is the SMILES notation for iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)?
The canonical SMILES for iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol) is CC(C)O.CC(C)O.[CH2-]c1ccccc1-c1cc(C)c(-c2ccccc2)c(C)[n+]1[CH2-].[Ir].
What is the InChIKey of iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)?
The InChIKey is RYPSRZJTWCHMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.2C3H8O.Ir/c1-15-10-8-9-13-19(15)20-14-16(2)21(17(3)22(20)4)18-11-6-5-7-12-18;2*1-3(2)4;/h5-14H,1,4H2,2-3H3;2*3-4H,1-2H3;/q-1;;;.
What are the key properties of iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)?
iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol) has a molecular weight of 598.81 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol) is sourced from PubChem (CID 167366150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).