iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide

C58H33IrN6 — CID 153319963

IUPACiridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide
SMILES[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(ccc5cccnc54)n3)cc(-c3ccccc3-c3c[c-]c4c(ccc5cccnc54)n3)c2)ncc1-c1ccccn1
InChIInChI=1S/C58H33N6.Ir/c1-4-16-46(52-25-22-39(36-62-52)51-19-7-8-30-59-51)43(13-1)40-33-41(44-14-2-5-17-47(44)53-28-23-49-55(63-53)26-20-37-11-9-31-60-57(37)49)35-42(34-40)45-15-3-6-18-48(45)54-29-24-50-56(64-54)27-21-38-12-10-32-61-58(38)50;/h1-21,25-36H;/q-3;+3
InChIKeyIZMJSSVVGSQMRQ-UHFFFAOYSA-N
MW1006.16 g/mol
LogP13.74
Rot. Bonds7

About iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide

iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide (PubChem CID 153319963) has the molecular formula C58H33IrN6 and a molecular weight of 1006.16 g/mol. Its IUPAC name is iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide.

Molecular Properties

Compound Nameiridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide
PubChem CID153319963
Molecular FormulaC58H33IrN6
Molecular Weight1006.16 g/mol
Exact Mass1006.24
IUPAC Nameiridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide
SMILES[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(ccc5cccnc54)n3)cc(-c3ccccc3-c3c[c-]c4c(ccc5cccnc54)n3)c2)ncc1-c1ccccn1
InChIInChI=1S/C58H33N6.Ir/c1-4-16-46(52-25-22-39(36-62-52)51-19-7-8-30-59-51)43(13-1)40-33-41(44-14-2-5-17-47(44)53-28-23-49-55(63-53)26-20-37-11-9-31-60-57(37)49)35-42(34-40)45-15-3-6-18-48(45)54-29-24-50-56(64-54)27-21-38-12-10-32-61-58(38)50;/h1-21,25-36H;/q-3;+3
InChIKeyIZMJSSVVGSQMRQ-UHFFFAOYSA-N
XLogP13.74
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.16
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

8-[2-[3-[2-(10H-benzo[h]quinolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-benzo[h]quinolin-10-ide;8-[2-[3,5-bis[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-benzo[h]quinolin-10-ide;tris(iridium(3+));8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide
CID 157288366
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
CID 153320031
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)
CID 153319864
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
CID 153458082
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline
CID 58720836
8-pyridin-2-ylquinoline
CID 10982041
1,10-phenanthroline;2-pyridin-2-ylpyridine;2-quinolin-2-ylquinoline;ruthenium(2+)
CID 138986830
2-[3-[2-[2-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-5-pyridin-2-ylphenyl]pyridine
CID 71534257
2-(3-benzo[g]quinolin-2-yl-5-quinolin-8-ylphenyl)benzo[g]quinoline
CID 139364035
iridium(3+);1,10-phenanthroline
CID 175702049
8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-7-phenyl-4-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
CID 153457950

Frequently Asked Questions

What is the IUPAC name of iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide?
The IUPAC name of iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide (CID 153319963) is iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide.
What is the SMILES notation for iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide?
The canonical SMILES for iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide is [Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(ccc5cccnc54)n3)cc(-c3ccccc3-c3c[c-]c4c(ccc5cccnc54)n3)c2)ncc1-c1ccccn1.
What is the InChIKey of iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide?
The InChIKey is IZMJSSVVGSQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N6.Ir/c1-4-16-46(52-25-22-39(36-62-52)51-19-7-8-30-59-51)43(13-1)40-33-41(44-14-2-5-17-47(44)53-28-23-49-55(63-53)26-20-37-11-9-31-60-57(37)49)35-42(34-40)45-15-3-6-18-48(45)54-29-24-50-56(64-54)27-21-38-12-10-32-61-58(38)50;/h1-21,25-36H;/q-3;+3.
What are the key properties of iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide?
iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide has a molecular weight of 1006.16 g/mol, XLogP of 13.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide is sourced from PubChem (CID 153319963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).