iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine

C39H34IrN3 — CID 155607489

IUPACiridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
SMILES[Ir+3].[c-]1ccccc1-c1ccc(CCCCCCc2ccc(-c3[c-]cccc3)nc2)cn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H26N2.C11H8N.Ir/c1(5-11-23-17-19-27(29-21-23)25-13-7-3-8-14-25)2-6-12-24-18-20-28(30-22-24)26-15-9-4-10-16-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-4,7-10,13,15,17-22H,1-2,5-6,11-12H2;1-6,8-9H;/q-2;-1;+3
InChIKeyKSBVUUPKDNRGHB-UHFFFAOYSA-N
MW736.94 g/mol
LogP9.30
Rot. Bonds10

About iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine

iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine (PubChem CID 155607489) has the molecular formula C39H34IrN3 and a molecular weight of 736.94 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
PubChem CID155607489
Molecular FormulaC39H34IrN3
Molecular Weight736.94 g/mol
Exact Mass737.24
IUPAC Nameiridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
SMILES[Ir+3].[c-]1ccccc1-c1ccc(CCCCCCc2ccc(-c3[c-]cccc3)nc2)cn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H26N2.C11H8N.Ir/c1(5-11-23-17-19-27(29-21-23)25-13-7-3-8-14-25)2-6-12-24-18-20-28(30-22-24)26-15-9-4-10-16-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-4,7-10,13,15,17-22H,1-2,5-6,11-12H2;1-6,8-9H;/q-2;-1;+3
InChIKeyKSBVUUPKDNRGHB-UHFFFAOYSA-N
XLogP9.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589
5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;2-phenylpyridine
CID 162709590
2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156307
iridium;tris(2-phenylpyridine)
CID 23386734
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
bis(5-ethyl-2-phenylpyridine);iridium;methanol
CID 165162090
2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156319
chlorozinc(1+);2-phenylpyridine
CID 59773311
2-pyridin-2-yl-5-[2-(6-pyridin-2-yl-3-pyridinyl)ethyl]pyridine
CID 102191368
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
CID 153464073
iridium;2-phenylpyridine;5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58421120

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine?
The IUPAC name of iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine (CID 155607489) is iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine.
What is the SMILES notation for iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine?
The canonical SMILES for iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine is [Ir+3].[c-]1ccccc1-c1ccc(CCCCCCc2ccc(-c3[c-]cccc3)nc2)cn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine?
The InChIKey is KSBVUUPKDNRGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2.C11H8N.Ir/c1(5-11-23-17-19-27(29-21-23)25-13-7-3-8-14-25)2-6-12-24-18-20-28(30-22-24)26-15-9-4-10-16-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-4,7-10,13,15,17-22H,1-2,5-6,11-12H2;1-6,8-9H;/q-2;-1;+3.
What are the key properties of iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine?
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine has a molecular weight of 736.94 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine is sourced from PubChem (CID 155607489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).