iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine

C45H33IrN3-2 — CID 171751522

IUPACiridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccccn4)[c-]cc3-c3ccccc3)c3ncccc23)cc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C33H23N2.C12H10N.Ir/c1-23-12-14-25(15-13-23)27-18-19-30(33-29(27)10-7-21-35-33)31-22-26(32-11-5-6-20-34-32)16-17-28(31)24-8-3-2-4-9-24;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h2-15,17-22H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyLPEDDNVDVARMOE-UHFFFAOYSA-N
MW808.00 g/mol
LogP11.26
Rot. Bonds5

About iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine

iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine (PubChem CID 171751522) has the molecular formula C45H33IrN3-2 and a molecular weight of 808.00 g/mol. Its IUPAC name is iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
PubChem CID171751522
Molecular FormulaC45H33IrN3-2
Molecular Weight808.00 g/mol
Exact Mass808.23
IUPAC Nameiridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
SMILESCc1ccc(-c2ccc(-c3cc(-c4ccccn4)[c-]cc3-c3ccccc3)c3ncccc23)cc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C33H23N2.C12H10N.Ir/c1-23-12-14-25(15-13-23)27-18-19-30(33-29(27)10-7-21-35-33)31-22-26(32-11-5-6-20-34-32)16-17-28(31)24-8-3-2-4-9-24;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h2-15,17-22H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyLPEDDNVDVARMOE-UHFFFAOYSA-N
XLogP11.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.00
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-(4-methylphenyl)-8-(2-phenyl-3-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751551
5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylphenyl)quinoline
CID 171751523
iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine
CID 171766173
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
azane;iridium;2-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(4-methyl-2-pyridinyl)-9,9-dioctyl-6H-fluoren-6-id-2-yl]pyridine;bis(2-phenylpyridine)
CID 59254104
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
CID 171751607
tetrakis(iridium);4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)-4-(trideuteriomethyl)pyridine;tris(2-phenylpyridine)
CID 158811687

Frequently Asked Questions

What is the IUPAC name of iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine?
The IUPAC name of iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine (CID 171751522) is iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine.
What is the SMILES notation for iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine?
The canonical SMILES for iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine is Cc1ccc(-c2ccc(-c3cc(-c4ccccn4)[c-]cc3-c3ccccc3)c3ncccc23)cc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].
What is the InChIKey of iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine?
The InChIKey is LPEDDNVDVARMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N2.C12H10N.Ir/c1-23-12-14-25(15-13-23)27-18-19-30(33-29(27)10-7-21-35-33)31-22-26(32-11-5-6-20-34-32)16-17-28(31)24-8-3-2-4-9-24;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h2-15,17-22H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine?
iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine has a molecular weight of 808.00 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine is sourced from PubChem (CID 171751522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).