4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine

C50H44IrN2-2 — CID 172506655

IUPAC4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc(-c3cc4ccccc4c4ccccc34)c2)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C31H28N.C19H16N.Ir/c1-21-20-32-30(18-25(21)19-31(2,3)4)24-12-9-11-22(16-24)29-17-23-10-5-6-13-26(23)27-14-7-8-15-28(27)29;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h5-11,13-18,20H,19H2,1-4H3;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyFHPWPWLZERQEMU-UHFFFAOYSA-N
MW865.13 g/mol
LogP13.25
Rot. Bonds5

About 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine

4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine (PubChem CID 172506655) has the molecular formula C50H44IrN2-2 and a molecular weight of 865.13 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
PubChem CID172506655
Molecular FormulaC50H44IrN2-2
Molecular Weight865.13 g/mol
Exact Mass865.31
IUPAC Name4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc(-c3cc4ccccc4c4ccccc34)c2)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C31H28N.C19H16N.Ir/c1-21-20-32-30(18-25(21)19-31(2,3)4)24-12-9-11-22(16-24)29-17-23-10-5-6-13-26(23)27-14-7-8-15-28(27)29;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h5-11,13-18,20H,19H2,1-4H3;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyFHPWPWLZERQEMU-UHFFFAOYSA-N
XLogP13.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.13
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine
CID 140847547
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506536
4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576847
4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166574136
4-(4-tert-butylphenyl)-5-methyl-2-(3-phenanthren-9-ylphenyl)pyridine
CID 172506461
2-(3-benzylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)pyridine;2-(3-benzylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-(3-benzylbenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;2-(3-benzylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;tetrakis(iridium);4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 163553179
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine?
The IUPAC name of 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine (CID 172506655) is 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine is Cc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc(-c3cc4ccccc4c4ccccc34)c2)cc1CC(C)(C)C.[Ir].
What is the InChIKey of 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine?
The InChIKey is FHPWPWLZERQEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N.C19H16N.Ir/c1-21-20-32-30(18-25(21)19-31(2,3)4)24-12-9-11-22(16-24)29-17-23-10-5-6-13-26(23)27-14-7-8-15-28(27)29;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h5-11,13-18,20H,19H2,1-4H3;3-10,12-13H,1-2H3;/q2*-1;.
What are the key properties of 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine?
4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine has a molecular weight of 865.13 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine is sourced from PubChem (CID 172506655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).