2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)

C73H44IrN5OPt — CID 156674161

IUPAC2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)
SMILES[Ir+3].[Pt+2].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)c2)c[c-]c1-c1nccc(Oc2cccc(-c3[c-]cc(-c4ccccc4)cc3)n2)n1
InChIInChI=1S/C73H44N5O.Ir.Pt/c1-2-15-50(16-3-1)51-27-35-57(36-28-51)70-25-14-26-71(77-70)79-72-43-46-76-73(78-72)58-41-33-54(34-42-58)64-19-6-9-22-67(64)61-48-59(65-20-7-4-17-62(65)52-29-37-55(38-30-52)68-23-10-12-44-74-68)47-60(49-61)66-21-8-5-18-63(66)53-31-39-56(40-32-53)69-24-11-13-45-75-69;;/h1-35,37,39,43-49H;;/q-5;+3;+2
InChIKeyIUFAASSTURLAFG-UHFFFAOYSA-N
MW1394.48 g/mol
LogP17.79
Rot. Bonds13

About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+) (PubChem CID 156674161) has the molecular formula C73H44IrN5OPt and a molecular weight of 1394.48 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)
PubChem CID156674161
Molecular FormulaC73H44IrN5OPt
Molecular Weight1394.48 g/mol
Exact Mass1394.28
IUPAC Name2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)
SMILES[Ir+3].[Pt+2].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)c2)c[c-]c1-c1nccc(Oc2cccc(-c3[c-]cc(-c4ccccc4)cc3)n2)n1
InChIInChI=1S/C73H44N5O.Ir.Pt/c1-2-15-50(16-3-1)51-27-35-57(36-28-51)70-25-14-26-71(77-70)79-72-43-46-76-73(78-72)58-41-33-54(34-42-58)64-19-6-9-22-67(64)61-48-59(65-20-7-4-17-62(65)52-29-37-55(38-30-52)68-23-10-12-44-74-68)47-60(49-61)66-21-8-5-18-63(66)53-31-39-56(40-32-53)69-24-11-13-45-75-69;;/h1-35,37,39,43-49H;;/q-5;+3;+2
InChIKeyIUFAASSTURLAFG-UHFFFAOYSA-N
XLogP17.79
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.48
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+) (CID 156674161) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+).
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+) is [Ir+3].[Pt+2].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)c2)c[c-]c1-c1nccc(Oc2cccc(-c3[c-]cc(-c4ccccc4)cc3)n2)n1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)?
The InChIKey is IUFAASSTURLAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H44N5O.Ir.Pt/c1-2-15-50(16-3-1)51-27-35-57(36-28-51)70-25-14-26-71(77-70)79-72-43-46-76-73(78-72)58-41-33-54(34-42-58)64-19-6-9-22-67(64)61-48-59(65-20-7-4-17-62(65)52-29-37-55(38-30-52)68-23-10-12-44-74-68)47-60(49-61)66-21-8-5-18-63(66)53-31-39-56(40-32-53)69-24-11-13-45-75-69;;/h1-35,37,39,43-49H;;/q-5;+3;+2.
What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+)?
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+) has a molecular weight of 1394.48 g/mol, XLogP of 17.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]-4-[[6-(4-phenylbenzene-6-id-1-yl)-2-pyridinyl]oxy]pyrimidine;iridium(3+);platinum(2+) is sourced from PubChem (CID 156674161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).