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

C45H40IrN3-3 — CID 172513168

IUPACiridium;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
SMILES[CH2-][n+]1ccccc1-c1[c-]cccc1.[CH2-]c1ccccc1-c1cc(C)c(-c2ccccc2)c[n+]1[CH2-].[CH2-]c1ccccc1-c1cccc[n+]1[CH2-].[Ir]
InChIInChI=1S/C20H18N.C13H12N.C12H10N.Ir/c1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h4-14H,1,3H2,2H3;3-10H,1-2H2;2-7,9-10H,1H2;/q3*-1;
InChIKeyMFXVMRKVCLUAMT-UHFFFAOYSA-N
MW815.05 g/mol
LogP8.98
Rot. Bonds4

About 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

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 (PubChem CID 172513168) has the molecular formula C45H40IrN3-3 and a molecular weight of 815.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID172513168
Molecular FormulaC45H40IrN3-3
Molecular Weight815.05 g/mol
Exact Mass815.29
IUPAC Nameiridium;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
SMILES[CH2-][n+]1ccccc1-c1[c-]cccc1.[CH2-]c1ccccc1-c1cc(C)c(-c2ccccc2)c[n+]1[CH2-].[CH2-]c1ccccc1-c1cccc[n+]1[CH2-].[Ir]
InChIInChI=1S/C20H18N.C13H12N.C12H10N.Ir/c1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h4-14H,1,3H2,2H3;3-10H,1-2H2;2-7,9-10H,1H2;/q3*-1;
InChIKeyMFXVMRKVCLUAMT-UHFFFAOYSA-N
XLogP8.98
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 157241940
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CID 164778588
iridium;1-methanidyl-6-(2-methanidylphenyl)-2,4-dimethyl-3-phenylpyridin-1-ium;bis(propan-2-ol)
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CID 155624636
iridium;2-methyl-3-phenyl-6-phenylpyridine
CID 58435059
CID 171461261
CID 171461261
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CID 59171665
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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
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2-][n+]1ccccc1-c1[c-]cccc1.[CH2-]c1ccccc1-c1cc(C)c(-c2ccccc2)c[n+]1[CH2-].[CH2-]c1ccccc1-c1cccc[n+]1[CH2-].[Ir].
What is the InChIKey of 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?
The InChIKey is MFXVMRKVCLUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C13H12N.C12H10N.Ir/c1-15-9-7-8-12-18(15)20-13-16(2)19(14-21(20)3)17-10-5-4-6-11-17;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h4-14H,1,3H2,2H3;3-10H,1-2H2;2-7,9-10H,1H2;/q3*-1;.
What are the key properties of 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?
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 has a molecular weight of 815.05 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172513168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).