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

C61H42IrN2-2 — CID 58793039

IUPAC2-[2',7'-bis(4-phenylphenyl)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(-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)cc3)cc21.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C50H34N.C11H8N.Ir/c1-3-9-34(10-4-1)36-14-18-38(19-15-36)40-24-26-45-46-27-25-41(39-20-16-37(17-21-39)35-11-5-2-6-12-35)31-48(46)50(47(45)30-40)32-43-23-22-42(29-44(43)33-50)49-13-7-8-28-51-49;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-21,23-31H,32-33H2;1-6,8-9H;/q2*-1;
InChIKeyRJQVGDULIHHNHE-UHFFFAOYSA-N
MW995.24 g/mol
LogP14.83
Rot. Bonds6

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

2-[2',7'-bis(4-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine (PubChem CID 58793039) has the molecular formula C61H42IrN2-2 and a molecular weight of 995.24 g/mol. Its IUPAC name is 2-[2',7'-bis(4-phenylphenyl)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-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine
PubChem CID58793039
Molecular FormulaC61H42IrN2-2
Molecular Weight995.24 g/mol
Exact Mass995.30
IUPAC Name2-[2',7'-bis(4-phenylphenyl)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(-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)cc3)cc21.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C50H34N.C11H8N.Ir/c1-3-9-34(10-4-1)36-14-18-38(19-15-36)40-24-26-45-46-27-25-41(39-20-16-37(17-21-39)35-11-5-2-6-12-35)31-48(46)50(47(45)30-40)32-43-23-22-42(29-44(43)33-50)49-13-7-8-28-51-49;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-21,23-31H,32-33H2;1-6,8-9H;/q2*-1;
InChIKeyRJQVGDULIHHNHE-UHFFFAOYSA-N
XLogP14.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.24
LogP ≤ 514.83
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

5,5-Bis(4-pyridinylmethyl)-indeno-[1,2-b]pyridine
CID 10545749
4-phenyl-2-pyridin-3-yl-5H-indeno[1,2-b]pyridine
CID 134136012
(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene
CID 44532265
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
2-phenyl-4-pyridin-2-yl-5H-indeno[1,2-b]pyridine
CID 122183814
2-phenyl-4-pyridin-3-yl-5H-indeno[1,2-b]pyridine
CID 122183815
2-phenyl-4-pyridin-4-yl-5H-indeno[1,2-b]pyridine
CID 122183816
4-phenyl-2-pyridin-4-yl-5H-indeno[1,2-b]pyridine
CID 134156960
1-(9,9-Dimethyl-9H-fluoren-2-yl)isoquinoline
CID 17859883
3-Fluoren-9-ylidenemethyl-pyridine
CID 139138079
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918

Frequently Asked Questions

What is the IUPAC name of 2-[2',7'-bis(4-phenylphenyl)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-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine (CID 58793039) is 2-[2',7'-bis(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)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(-c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)cc3)cc21.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[2',7'-bis(4-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
The InChIKey is RJQVGDULIHHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N.C11H8N.Ir/c1-3-9-34(10-4-1)36-14-18-38(19-15-36)40-24-26-45-46-27-25-41(39-20-16-37(17-21-39)35-11-5-2-6-12-35)31-48(46)50(47(45)30-40)32-43-23-22-42(29-44(43)33-50)49-13-7-8-28-51-49;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-21,23-31H,32-33H2;1-6,8-9H;/q2*-1;.
What are the key properties of 2-[2',7'-bis(4-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine?
2-[2',7'-bis(4-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine has a molecular weight of 995.24 g/mol, XLogP of 14.83, 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-phenylphenyl)spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 58793039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).