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

C57H38IrN2-2 — CID 58792983

IUPAC2-(2',7'-dinaphthalen-2-ylspiro[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(-c3ccc4ccccc4c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H30N.C11H8N.Ir/c1-3-9-32-23-34(14-12-30(32)7-1)36-18-20-41-42-21-19-37(35-15-13-31-8-2-4-10-33(31)24-35)27-44(42)46(43(41)26-36)28-39-17-16-38(25-40(39)29-46)45-11-5-6-22-47-45;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-27H,28-29H2;1-6,8-9H;/q2*-1;
InChIKeyRVVIXEXZRBRXTP-UHFFFAOYSA-N
MW943.16 g/mol
LogP13.80
Rot. Bonds4

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

2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 58792983) has the molecular formula C57H38IrN2-2 and a molecular weight of 943.16 g/mol. Its IUPAC name is 2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine
PubChem CID58792983
Molecular FormulaC57H38IrN2-2
Molecular Weight943.16 g/mol
Exact Mass943.27
IUPAC Name2-(2',7'-dinaphthalen-2-ylspiro[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(-c3ccc4ccccc4c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H30N.C11H8N.Ir/c1-3-9-32-23-34(14-12-30(32)7-1)36-18-20-41-42-21-19-37(35-15-13-31-8-2-4-10-33(31)24-35)27-44(42)46(43(41)26-36)28-39-17-16-38(25-40(39)29-46)45-11-5-6-22-47-45;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-27H,28-29H2;1-6,8-9H;/q2*-1;
InChIKeyRVVIXEXZRBRXTP-UHFFFAOYSA-N
XLogP13.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 60209203
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CID 67471921

Frequently Asked Questions

What is the IUPAC name of 2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine (CID 58792983) is 2-(2',7'-dinaphthalen-2-ylspiro[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'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(2',7'-dinaphthalen-2-ylspiro[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(-c3ccc4ccccc4c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is RVVIXEXZRBRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N.C11H8N.Ir/c1-3-9-32-23-34(14-12-30(32)7-1)36-18-20-41-42-21-19-37(35-15-13-31-8-2-4-10-33(31)24-35)27-44(42)46(43(41)26-36)28-39-17-16-38(25-40(39)29-46)45-11-5-6-22-47-45;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-27H,28-29H2;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine?
2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 943.16 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',7'-dinaphthalen-2-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 58792983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).