5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)

C114H88Ir2N4- — CID 160652235

IUPAC5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)
SMILESCc1cc(C)cc(-c2ccccc2-c2ccc(-c3[c-]ccc(-c4cc(C)ccc4C)c3)nc2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(-c7cc(C)ccc7C)c6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]ccc(-c7cc(C)ccc7C)c6)nc5)c4)cn3)c2)c1.[Ir+3].[Ir]
InChIInChI=1S/C81H60N3.C33H28N.2Ir/c1-52-28-31-55(4)76(40-52)58-16-13-19-61(43-58)79-37-34-64(49-82-79)70-22-7-10-25-73(70)67-46-68(74-26-11-8-23-71(74)65-35-38-80(83-50-65)62-20-14-17-59(44-62)77-41-53(2)29-32-56(77)5)48-69(47-67)75-27-12-9-24-72(75)66-36-39-81(84-51-66)63-21-15-18-60(45-63)78-42-54(3)30-33-57(78)6;1-22-12-13-25(4)32(19-22)26-8-7-9-27(20-26)33-15-14-28(21-34-33)30-10-5-6-11-31(30)29-17-23(2)16-24(3)18-29;;/h7-18,22-51H,1-6H3;5-8,10-21H,1-4H3;;/q-3;-1;;+3
InChIKeyDHVZSWFQKWTYPA-UHFFFAOYSA-N
MW1898.42 g/mol
LogP29.91
Rot. Bonds16

About 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)

5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+) (PubChem CID 160652235) has the molecular formula C114H88Ir2N4- and a molecular weight of 1898.42 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)
PubChem CID160652235
Molecular FormulaC114H88Ir2N4-
Molecular Weight1898.42 g/mol
Exact Mass1898.63
IUPAC Name5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)
SMILESCc1cc(C)cc(-c2ccccc2-c2ccc(-c3[c-]ccc(-c4cc(C)ccc4C)c3)nc2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(-c7cc(C)ccc7C)c6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]ccc(-c7cc(C)ccc7C)c6)nc5)c4)cn3)c2)c1.[Ir+3].[Ir]
InChIInChI=1S/C81H60N3.C33H28N.2Ir/c1-52-28-31-55(4)76(40-52)58-16-13-19-61(43-58)79-37-34-64(49-82-79)70-22-7-10-25-73(70)67-46-68(74-26-11-8-23-71(74)65-35-38-80(83-50-65)62-20-14-17-59(44-62)77-41-53(2)29-32-56(77)5)48-69(47-67)75-27-12-9-24-72(75)66-36-39-81(84-51-66)63-21-15-18-60(45-63)78-42-54(3)30-33-57(78)6;1-22-12-13-25(4)32(19-22)26-8-7-9-27(20-26)33-15-14-28(21-34-33)30-10-5-6-11-31(30)29-17-23(2)16-24(3)18-29;;/h7-18,22-51H,1-6H3;5-8,10-21H,1-4H3;;/q-3;-1;;+3
InChIKeyDHVZSWFQKWTYPA-UHFFFAOYSA-N
XLogP29.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001898.42
LogP ≤ 529.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+) with MolForge

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Related Compounds

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;5-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine
CID 59294837
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)
CID 153422727
iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602165
1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)phenyl]-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-[3-(2,5-dimethylphenyl)phenyl]pyridine
CID 153438979
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
5-[2-[3,5-bis[2-(3-propan-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;carbon monoxide;iridium(3+)
CID 167363082
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
5-[2-[3,5-bis[2-[6-[3-(3-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153439051

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+) (CID 160652235) is 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+) is Cc1cc(C)cc(-c2ccccc2-c2ccc(-c3[c-]ccc(-c4cc(C)ccc4C)c3)nc2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(-c7cc(C)ccc7C)c6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]ccc(-c7cc(C)ccc7C)c6)nc5)c4)cn3)c2)c1.[Ir+3].[Ir].
What is the InChIKey of 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)?
The InChIKey is DHVZSWFQKWTYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H60N3.C33H28N.2Ir/c1-52-28-31-55(4)76(40-52)58-16-13-19-61(43-58)79-37-34-64(49-82-79)70-22-7-10-25-73(70)67-46-68(74-26-11-8-23-71(74)65-35-38-80(83-50-65)62-20-14-17-59(44-62)77-41-53(2)29-32-56(77)5)48-69(47-67)75-27-12-9-24-72(75)66-36-39-81(84-51-66)63-21-15-18-60(45-63)78-42-54(3)30-33-57(78)6;1-22-12-13-25(4)32(19-22)26-8-7-9-27(20-26)33-15-14-28(21-34-33)30-10-5-6-11-31(30)29-17-23(2)16-24(3)18-29;;/h7-18,22-51H,1-6H3;5-8,10-21H,1-4H3;;/q-3;-1;;+3.
What are the key properties of 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)?
5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+) has a molecular weight of 1898.42 g/mol, XLogP of 29.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+) is sourced from PubChem (CID 160652235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).