2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine

C38H38F4Ir2N3O2- — CID 159266248

IUPAC2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine
SMILESFC1(F)CCCC=C1c1ccccn1.FC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H11F2N.C11H10F2N.C11H8N.C5H8O2.2Ir/c2*12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h2,4-6,8H,1,3,7H2;2,4,6,8H,1,3,7H2;1-6,8-9H;3,6H,1-2H3;;/q;2*-1;;;/p+1
InChIKeyJLLRDIKIYMHLBO-UHFFFAOYSA-O
MW1029.17 g/mol
LogP9.93
Rot. Bonds4

About 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine

2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine (PubChem CID 159266248) has the molecular formula C38H38F4Ir2N3O2- and a molecular weight of 1029.17 g/mol. Its IUPAC name is 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine.

Molecular Properties

Compound Name2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine
PubChem CID159266248
Molecular FormulaC38H38F4Ir2N3O2-
Molecular Weight1029.17 g/mol
Exact Mass1030.22
IUPAC Name2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine
SMILESFC1(F)CCCC=C1c1ccccn1.FC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H11F2N.C11H10F2N.C11H8N.C5H8O2.2Ir/c2*12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h2,4-6,8H,1,3,7H2;2,4,6,8H,1,3,7H2;1-6,8-9H;3,6H,1-2H3;;/q;2*-1;;;/p+1
InChIKeyJLLRDIKIYMHLBO-UHFFFAOYSA-O
XLogP9.93
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.17
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
Copper;2-pyridin-2-ylpyridine;bis(3-(trifluoromethyl)pyridin-1-id-2-one);hydrate
CID 139126663
neodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172086
praseodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172087
cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172088
hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(lanthanum(3+));bis(2-pyridin-2-ylpyridine)
CID 139173571
cobalt(3+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]pyridine)
CID 139198427
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(2,2'-bipyridine-N,N')-Dysprosium(III)
CID 139201595
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate) mono(bipyridine)erbium(III)
CID 168354687
fac-[Ir(dFppy)3]
CID 60122419
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine?
The IUPAC name of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine (CID 159266248) is 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine.
What is the SMILES notation for 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine?
The canonical SMILES for 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine is FC1(F)CCCC=C1c1ccccn1.FC1(F)CCC[C-]=C1c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine?
The InChIKey is JLLRDIKIYMHLBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11F2N.C11H10F2N.C11H8N.C5H8O2.2Ir/c2*12-11(13)7-3-1-5-9(11)10-6-2-4-8-14-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h2,4-6,8H,1,3,7H2;2,4,6,8H,1,3,7H2;1-6,8-9H;3,6H,1-2H3;;/q;2*-1;;;/p+1.
What are the key properties of 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine?
2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine has a molecular weight of 1029.17 g/mol, XLogP of 9.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorocyclohexen-1-yl)pyridine;2-(6,6-difluorocyclohexen-1-yl)pyridine;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);2-phenylpyridine is sourced from PubChem (CID 159266248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).