iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine

C49H38IrN3O — CID 171438333

IUPACiridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine
SMILES[Ir+3].[c-]1ccccc1-c1cc(CCc2ccccc2Oc2ccccc2CCc2cc[c-]c(-c3ccccn3)c2)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C38H30N2O.C11H8N.Ir/c1-2-12-31(13-3-1)36-28-30(24-26-40-36)21-23-33-15-5-7-19-38(33)41-37-18-6-4-14-32(37)22-20-29-11-10-16-34(27-29)35-17-8-9-25-39-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12,14-15,17-19,24-28H,20-23H2;1-6,8-9H;/q-2;-1;+3
InChIKeyUSUSPCXJXOVNQE-UHFFFAOYSA-N
MW877.08 g/mol
LogP11.32
Rot. Bonds11

About iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine

iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine (PubChem CID 171438333) has the molecular formula C49H38IrN3O and a molecular weight of 877.08 g/mol. Its IUPAC name is iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine
PubChem CID171438333
Molecular FormulaC49H38IrN3O
Molecular Weight877.08 g/mol
Exact Mass877.26
IUPAC Nameiridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine
SMILES[Ir+3].[c-]1ccccc1-c1cc(CCc2ccccc2Oc2ccccc2CCc2cc[c-]c(-c3ccccn3)c2)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C38H30N2O.C11H8N.Ir/c1-2-12-31(13-3-1)36-28-30(24-26-40-36)21-23-33-15-5-7-19-38(33)41-37-18-6-4-14-32(37)22-20-29-11-10-16-34(27-29)35-17-8-9-25-39-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12,14-15,17-19,24-28H,20-23H2;1-6,8-9H;/q-2;-1;+3
InChIKeyUSUSPCXJXOVNQE-UHFFFAOYSA-N
XLogP11.32
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.08
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
3-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9841261
2-(4-Piperidinopropoxyphenyl)indolizine
CID 9923762
1-Ethyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9968975
3-Ethyl-2-[4-(3-piperidinylpropoxy)phenyl]indolizine
CID 10109296
1-Phenethyl-2-[4-(3-piperidinylpropoxy)phenyl]-indolizine
CID 10114059
1-Methyl-2-[4-(3-piperidinopropoxy)-phenyl]indolizine
CID 10132505
8-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 10132506
5-Methyl-2-(4-piperidinylpropoxyphenyl)indolizine
CID 10269256
2-(3-Piperidinopropoxyphenyl)indolizine
CID 17931612
1-Phenyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 44215411
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine?
The IUPAC name of iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine (CID 171438333) is iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine.
What is the SMILES notation for iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine?
The canonical SMILES for iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine is [Ir+3].[c-]1ccccc1-c1cc(CCc2ccccc2Oc2ccccc2CCc2cc[c-]c(-c3ccccn3)c2)ccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine?
The InChIKey is USUSPCXJXOVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O.C11H8N.Ir/c1-2-12-31(13-3-1)36-28-30(24-26-40-36)21-23-33-15-5-7-19-38(33)41-37-18-6-4-14-32(37)22-20-29-11-10-16-34(27-29)35-17-8-9-25-39-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12,14-15,17-19,24-28H,20-23H2;1-6,8-9H;/q-2;-1;+3.
What are the key properties of iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine?
iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine has a molecular weight of 877.08 g/mol, XLogP of 11.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenylpyridine;2-phenyl-4-[2-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenoxy]phenyl]ethyl]pyridine is sourced from PubChem (CID 171438333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).