2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)

C66H48IrN5 — CID 169297625

IUPAC2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)
SMILESCc1ccc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccc(C)cn5)cc4-c4ccc(-c5ccc(C#N)cc5)cc4C#N)c3)cc2)nc1.[Ir+3]
InChIInChI=1S/C66H48N5.Ir/c1-44-8-31-64(69-41-44)53-23-15-47(16-24-53)11-13-50-34-51(14-12-48-17-25-54(26-18-48)65-32-9-45(2)42-70-65)36-57(35-50)59-6-4-5-7-61(59)62-30-28-56(66-33-10-46(3)43-71-66)38-63(62)60-29-27-55(37-58(60)40-68)52-21-19-49(39-67)20-22-52;/h4-10,15-23,25,27,29-38,41-43H,11-14H2,1-3H3;/q-3;+3
InChIKeyRRXQCWVPPJSRCG-UHFFFAOYSA-N
MW1103.36 g/mol
LogP15.18
Rot. Bonds13

About 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)

2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+) (PubChem CID 169297625) has the molecular formula C66H48IrN5 and a molecular weight of 1103.36 g/mol. Its IUPAC name is 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+).

Molecular Properties

Compound Name2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)
PubChem CID169297625
Molecular FormulaC66H48IrN5
Molecular Weight1103.36 g/mol
Exact Mass1103.35
IUPAC Name2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)
SMILESCc1ccc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccc(C)cn5)cc4-c4ccc(-c5ccc(C#N)cc5)cc4C#N)c3)cc2)nc1.[Ir+3]
InChIInChI=1S/C66H48N5.Ir/c1-44-8-31-64(69-41-44)53-23-15-47(16-24-53)11-13-50-34-51(14-12-48-17-25-54(26-18-48)65-32-9-45(2)42-70-65)36-57(35-50)59-6-4-5-7-61(59)62-30-28-56(66-33-10-46(3)43-71-66)38-63(62)60-29-27-55(37-58(60)40-68)52-21-19-49(39-67)20-22-52;/h4-10,15-23,25,27,29-38,41-43H,11-14H2,1-3H3;/q-3;+3
InChIKeyRRXQCWVPPJSRCG-UHFFFAOYSA-N
XLogP15.18
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.36
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+) with MolForge

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Related Compounds

4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)
CID 169297658
4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+)
CID 169297645
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+)
CID 169297637
5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)
CID 169297617
4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile
CID 169297737
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
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
CID 165148259
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 165149173
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 166565448
iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 169048554
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)
CID 165148359
2-[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-methylpyridine;tris(iridium(3+));2-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine
CID 158219813

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)?
The IUPAC name of 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+) (CID 169297625) is 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+).
What is the SMILES notation for 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)?
The canonical SMILES for 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+) is Cc1ccc(-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccc(C)cn5)cc4-c4ccc(-c5ccc(C#N)cc5)cc4C#N)c3)cc2)nc1.[Ir+3].
What is the InChIKey of 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)?
The InChIKey is RRXQCWVPPJSRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N5.Ir/c1-44-8-31-64(69-41-44)53-23-15-47(16-24-53)11-13-50-34-51(14-12-48-17-25-54(26-18-48)65-32-9-45(2)42-70-65)36-57(35-50)59-6-4-5-7-61(59)62-30-28-56(66-33-10-46(3)43-71-66)38-63(62)60-29-27-55(37-58(60)40-68)52-21-19-49(39-67)20-22-52;/h4-10,15-23,25,27,29-38,41-43H,11-14H2,1-3H3;/q-3;+3.
What are the key properties of 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+)?
2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+) has a molecular weight of 1103.36 g/mol, XLogP of 15.18, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]-5-(4-cyanophenyl)benzonitrile;iridium(3+) is sourced from PubChem (CID 169297625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).