iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine

C69H44IrN3 — CID 162697648

IUPACiridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
SMILES[Ir+3].[c-]1cc(-c2cccc(-c3cccc(-c4ccccc4-c4cc[c-]c(-c5cc(-c6ccccc6-c6cccc(-c7cccc(-c8ccc(-c9[c-]cccc9)nc8)c7)c6)ccn5)c4)c3)c2)ccc1-c1ccccn1
InChIInChI=1S/C69H44N3.Ir/c1-2-15-49(16-3-1)68-37-36-62(47-72-68)56-22-11-19-53(42-56)55-21-13-24-58(44-55)64-28-6-7-30-66(64)60-38-40-71-69(46-60)61-26-14-25-59(45-61)65-29-5-4-27-63(65)57-23-12-20-54(43-57)52-18-10-17-51(41-52)48-32-34-50(35-33-48)67-31-8-9-39-70-67;/h1-15,17-25,27-34,36-47H;/q-3;+3
InChIKeySJLVDPVKFZSZTD-UHFFFAOYSA-N
MW1107.35 g/mol
LogP17.61
Rot. Bonds11

About iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine

iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 162697648) has the molecular formula C69H44IrN3 and a molecular weight of 1107.35 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
PubChem CID162697648
Molecular FormulaC69H44IrN3
Molecular Weight1107.35 g/mol
Exact Mass1107.32
IUPAC Nameiridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
SMILES[Ir+3].[c-]1cc(-c2cccc(-c3cccc(-c4ccccc4-c4cc[c-]c(-c5cc(-c6ccccc6-c6cccc(-c7cccc(-c8ccc(-c9[c-]cccc9)nc8)c7)c6)ccn5)c4)c3)c2)ccc1-c1ccccn1
InChIInChI=1S/C69H44N3.Ir/c1-2-15-49(16-3-1)68-37-36-62(47-72-68)56-22-11-19-53(42-56)55-21-13-24-58(44-55)64-28-6-7-30-66(64)60-38-40-71-69(46-60)61-26-14-25-59(45-61)65-29-5-4-27-63(65)57-23-12-20-54(43-57)52-18-10-17-51(41-52)48-32-34-50(35-33-48)67-31-8-9-39-70-67;/h1-15,17-25,27-34,36-47H;/q-3;+3
InChIKeySJLVDPVKFZSZTD-UHFFFAOYSA-N
XLogP17.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.35
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine with MolForge

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Related Compounds

iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697644
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
2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148611
iridium(3+);2-phenyl-4-(4-phenylphenyl)pyridine;2-phenyl-5-[2-[3-(2-phenylphenyl)-5-(2-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 167363064
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
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-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 165148822
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
CID 153458228
pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2-methylphenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;bis(5-phenyl-2-phenylpyridine);tris(2-phenylpyridine)
CID 159371989
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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
The IUPAC name of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine (CID 162697648) is iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine is [Ir+3].[c-]1cc(-c2cccc(-c3cccc(-c4ccccc4-c4cc[c-]c(-c5cc(-c6ccccc6-c6cccc(-c7cccc(-c8ccc(-c9[c-]cccc9)nc8)c7)c6)ccn5)c4)c3)c2)ccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is SJLVDPVKFZSZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N3.Ir/c1-2-15-49(16-3-1)68-37-36-62(47-72-68)56-22-11-19-53(42-56)55-21-13-24-58(44-55)64-28-6-7-30-66(64)60-38-40-71-69(46-60)61-26-14-25-59(45-61)65-29-5-4-27-63(65)57-23-12-20-54(43-57)52-18-10-17-51(41-52)48-32-34-50(35-33-48)67-31-8-9-39-70-67;/h1-15,17-25,27-34,36-47H;/q-3;+3.
What are the key properties of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 1107.35 g/mol, XLogP of 17.61, 11 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-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 162697648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).