iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline

C27H20IrN2+ — CID 155624636

IUPACiridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
SMILES[CH2-][n+]1ccccc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C12H10N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h1-7,9-11H;2-7,9-10H,1H2;/q2*-1;+3
InChIKeyXYPFJPRYAHBCFH-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.78
Rot. Bonds2

About iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline

iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline (PubChem CID 155624636) has the molecular formula C27H20IrN2+ and a molecular weight of 564.69 g/mol. Its IUPAC name is iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
PubChem CID155624636
Molecular FormulaC27H20IrN2+
Molecular Weight564.69 g/mol
Exact Mass565.13
IUPAC Nameiridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
SMILES[CH2-][n+]1ccccc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C12H10N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h1-7,9-11H;2-7,9-10H,1H2;/q2*-1;+3
InChIKeyXYPFJPRYAHBCFH-UHFFFAOYSA-N
XLogP5.78
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)
CID 157241940
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
CID 59336500
CID 59865379
CID 59865379
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
[2-[hydroxy(diphenyl)silyl]phenyl]-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)
CID 146713666
1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
CID 164702262
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
CID 158059987
CID 158059987

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline?
The IUPAC name of iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline (CID 155624636) is iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline.
What is the SMILES notation for iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline?
The canonical SMILES for iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline is [CH2-][n+]1ccccc1-c1[c-]cccc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline?
The InChIKey is XYPFJPRYAHBCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C12H10N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;/h1-7,9-11H;2-7,9-10H,1H2;/q2*-1;+3.
What are the key properties of iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline?
iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline has a molecular weight of 564.69 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline is sourced from PubChem (CID 155624636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).