2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine

C67H50IrN2-2 — CID 58793023

IUPAC2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(Cc5c[c-]c(-c6ccccn6)cc5C3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C56H42N.C11H8N.Ir/c1-54(2)47-13-7-5-11-41(47)43-22-18-34(28-49(43)54)36-20-24-45-46-25-21-37(35-19-23-44-42-12-6-8-14-48(42)55(3,4)50(44)29-35)31-52(46)56(51(45)30-36)32-39-17-16-38(27-40(39)33-56)53-15-9-10-26-57-53;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-15,17-31H,32-33H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyPFIRPBDGIXOLRN-UHFFFAOYSA-N
MW1075.37 g/mol
LogP16.11
Rot. Bonds4

About 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine

2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine (PubChem CID 58793023) has the molecular formula C67H50IrN2-2 and a molecular weight of 1075.37 g/mol. Its IUPAC name is 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
PubChem CID58793023
Molecular FormulaC67H50IrN2-2
Molecular Weight1075.37 g/mol
Exact Mass1075.36
IUPAC Name2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(Cc5c[c-]c(-c6ccccn6)cc5C3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C56H42N.C11H8N.Ir/c1-54(2)47-13-7-5-11-41(47)43-22-18-34(28-49(43)54)36-20-24-45-46-25-21-37(35-19-23-44-42-12-6-8-14-48(42)55(3,4)50(44)29-35)31-52(46)56(51(45)30-36)32-39-17-16-38(27-40(39)33-56)53-15-9-10-26-57-53;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-15,17-31H,32-33H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyPFIRPBDGIXOLRN-UHFFFAOYSA-N
XLogP16.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.37
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine (CID 58793023) is 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3(Cc5c[c-]c(-c6ccccn6)cc5C3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
The InChIKey is PFIRPBDGIXOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N.C11H8N.Ir/c1-54(2)47-13-7-5-11-41(47)43-22-18-34(28-49(43)54)36-20-24-45-46-25-21-37(35-19-23-44-42-12-6-8-14-48(42)55(3,4)50(44)29-35)31-52(46)56(51(45)30-36)32-39-17-16-38(27-40(39)33-56)53-15-9-10-26-57-53;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-15,17-31H,32-33H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine has a molecular weight of 1075.37 g/mol, XLogP of 16.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',7'-bis(9,9-dimethylfluoren-2-yl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 58793023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).