iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine

C51H34IrN- — CID 161320383

IUPACiridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C40H26.C11H8N.Ir/c1-3-17-33-31(11-1)25-39(37-21-7-5-19-35(33)37)29-15-9-13-27(23-29)28-14-10-16-30(24-28)40-26-32-12-2-4-18-34(32)36-20-6-8-22-38(36)40;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-26H;1-6,8-9H;/q;-1;
InChIKeySRRHGOPSJZUGNY-UHFFFAOYSA-N
MW853.06 g/mol
LogP13.85
Rot. Bonds4

About iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine

iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine (PubChem CID 161320383) has the molecular formula C51H34IrN- and a molecular weight of 853.06 g/mol. Its IUPAC name is iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
PubChem CID161320383
Molecular FormulaC51H34IrN-
Molecular Weight853.06 g/mol
Exact Mass853.23
IUPAC Nameiridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C40H26.C11H8N.Ir/c1-3-17-33-31(11-1)25-39(37-21-7-5-19-35(33)37)29-15-9-13-27(23-29)28-14-10-16-30(24-28)40-26-32-12-2-4-18-34(32)36-20-6-8-22-38(36)40;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-26H;1-6,8-9H;/q;-1;
InChIKeySRRHGOPSJZUGNY-UHFFFAOYSA-N
XLogP13.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.06
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;tris(2-phenylpyridine)
CID 23386734
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506649
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)
CID 161222111
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);tris(1-phenylisoquinoline);2-phenylpyridine
CID 157485736
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
CID 161087600
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282

Frequently Asked Questions

What is the IUPAC name of iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine?
The IUPAC name of iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine (CID 161320383) is iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine.
What is the SMILES notation for iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine?
The canonical SMILES for iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine?
The InChIKey is SRRHGOPSJZUGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26.C11H8N.Ir/c1-3-17-33-31(11-1)25-39(37-21-7-5-19-35(33)37)29-15-9-13-27(23-29)28-14-10-16-30(24-28)40-26-32-12-2-4-18-34(32)36-20-6-8-22-38(36)40;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-26H;1-6,8-9H;/q;-1;.
What are the key properties of iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine?
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine has a molecular weight of 853.06 g/mol, XLogP of 13.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine is sourced from PubChem (CID 161320383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).