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

C51H32F6IrN2-2 — CID 58793047

IUPAC2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.[Ir].[c-]1cc2c(cc1-c1ccccn1)CC1(C2)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C38H26N.C13H6F6N.Ir/c1-3-9-26(10-4-1)28-16-18-33-34-19-17-29(27-11-5-2-6-12-27)23-36(34)38(35(33)22-28)24-31-15-14-30(21-32(31)25-38)37-13-7-8-20-39-37;14-12(15,16)9-6-10(8-4-2-1-3-5-8)20-11(7-9)13(17,18)19;/h1-13,15-23H,24-25H2;1-4,6-7H;/q2*-1;
InChIKeyGVULOPXIQLTBSF-UHFFFAOYSA-N
MW979.04 g/mol
LogP13.53
Rot. Bonds4

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

2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine (PubChem CID 58793047) has the molecular formula C51H32F6IrN2-2 and a molecular weight of 979.04 g/mol. Its IUPAC name is 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
PubChem CID58793047
Molecular FormulaC51H32F6IrN2-2
Molecular Weight979.04 g/mol
Exact Mass979.21
IUPAC Name2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.[Ir].[c-]1cc2c(cc1-c1ccccn1)CC1(C2)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C38H26N.C13H6F6N.Ir/c1-3-9-26(10-4-1)28-16-18-33-34-19-17-29(27-11-5-2-6-12-27)23-36(34)38(35(33)22-28)24-31-15-14-30(21-32(31)25-38)37-13-7-8-20-39-37;14-12(15,16)9-6-10(8-4-2-1-3-5-8)20-11(7-9)13(17,18)19;/h1-13,15-23H,24-25H2;1-4,6-7H;/q2*-1;
InChIKeyGVULOPXIQLTBSF-UHFFFAOYSA-N
XLogP13.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.04
LogP ≤ 513.53
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

1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
CID 117941045
5-[2,2-Difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139037273
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'-(pyridin-2-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908904
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908954
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoro-4-methylpyridine)
CID 155908959
(I.5-pentamethylcyclopentadienyl)(benzo[h]quinone)(acetonitrile)iridium(III) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CID 162678644
CID 168352482
CID 168352482

Frequently Asked Questions

What is the IUPAC name of 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine?
The IUPAC name of 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine (CID 58793047) is 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine?
The canonical SMILES for 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine is FC(F)(F)c1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.[Ir].[c-]1cc2c(cc1-c1ccccn1)CC1(C2)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine?
The InChIKey is GVULOPXIQLTBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N.C13H6F6N.Ir/c1-3-9-26(10-4-1)28-16-18-33-34-19-17-29(27-11-5-2-6-12-27)23-36(34)38(35(33)22-28)24-31-15-14-30(21-32(31)25-38)37-13-7-8-20-39-37;14-12(15,16)9-6-10(8-4-2-1-3-5-8)20-11(7-9)13(17,18)19;/h1-13,15-23H,24-25H2;1-4,6-7H;/q2*-1;.
What are the key properties of 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine?
2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine has a molecular weight of 979.04 g/mol, XLogP of 13.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 58793047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).