2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine

C69H46IrN2-2 — CID 58792988

IUPAC2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1cc2c(cc1-c1ccccn1)CC1(C2)c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5ccccc5c4)cc3)cc21.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C58H38N.C11H8N.Ir/c1-3-9-44-31-46(22-20-38(44)7-1)40-12-16-42(17-13-40)48-26-28-53-54-29-27-49(43-18-14-41(15-19-43)47-23-21-39-8-2-4-10-45(39)32-47)35-56(54)58(55(53)34-48)36-51-25-24-50(33-52(51)37-58)57-11-5-6-30-59-57;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-23,25-35H,36-37H2;1-6,8-9H;/q2*-1;
InChIKeySUISNVPAQQRNFH-UHFFFAOYSA-N
MW1095.36 g/mol
LogP17.13
Rot. Bonds6

About 2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine

2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine (PubChem CID 58792988) has the molecular formula C69H46IrN2-2 and a molecular weight of 1095.36 g/mol. Its IUPAC name is 2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
PubChem CID58792988
Molecular FormulaC69H46IrN2-2
Molecular Weight1095.36 g/mol
Exact Mass1095.33
IUPAC Name2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1cc2c(cc1-c1ccccn1)CC1(C2)c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5ccccc5c4)cc3)cc21.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C58H38N.C11H8N.Ir/c1-3-9-44-31-46(22-20-38(44)7-1)40-12-16-42(17-13-40)48-26-28-53-54-29-27-49(43-18-14-41(15-19-43)47-23-21-39-8-2-4-10-45(39)32-47)35-56(54)58(55(53)34-48)36-51-25-24-50(33-52(51)37-58)57-11-5-6-30-59-57;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-23,25-35H,36-37H2;1-6,8-9H;/q2*-1;
InChIKeySUISNVPAQQRNFH-UHFFFAOYSA-N
XLogP17.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.36
LogP ≤ 517.13
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(4-naphthalen-2-ylphenyl)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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CID 67471921

Frequently Asked Questions

What is the IUPAC name of 2-[2',7'-bis(4-naphthalen-2-ylphenyl)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(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine (CID 58792988) is 2-[2',7'-bis(4-naphthalen-2-ylphenyl)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(4-naphthalen-2-ylphenyl)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(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine is [Ir].[c-]1cc2c(cc1-c1ccccn1)CC1(C2)c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc5ccccc5c4)cc3)cc21.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
The InChIKey is SUISNVPAQQRNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N.C11H8N.Ir/c1-3-9-44-31-46(22-20-38(44)7-1)40-12-16-42(17-13-40)48-26-28-53-54-29-27-49(43-18-14-41(15-19-43)47-23-21-39-8-2-4-10-45(39)32-47)35-56(54)58(55(53)34-48)36-51-25-24-50(33-52(51)37-58)57-11-5-6-30-59-57;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-23,25-35H,36-37H2;1-6,8-9H;/q2*-1;.
What are the key properties of 2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine has a molecular weight of 1095.36 g/mol, XLogP of 17.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',7'-bis(4-naphthalen-2-ylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 58792988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).