bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate

C44H52F6IrN6P- — CID 139143196

IUPACbis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate
SMILESCCCC[NH2+]Cc1c[c-]c(-c2ccccn2)cc1.CCCC[NH2+]Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir]
InChIInChI=1S/2C16H19N2.C12H12N2.F6P.Ir/c2*1-2-3-11-17-13-14-7-9-15(10-8-14)16-6-4-5-12-18-16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-7(2,3,4,5)6;/h2*4-9,12,17H,2-3,11,13H2,1H3;3-8H,1-2H3;;/q2*-1;;-1;/p+2
InChIKeyHWEWSBYVCMJESD-UHFFFAOYSA-P
MW1002.12 g/mol
LogP10.96
Rot. Bonds13

About bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate

bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate (PubChem CID 139143196) has the molecular formula C44H52F6IrN6P- and a molecular weight of 1002.12 g/mol. Its IUPAC name is bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate
PubChem CID139143196
Molecular FormulaC44H52F6IrN6P-
Molecular Weight1002.12 g/mol
Exact Mass1002.35
IUPAC Namebis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate
SMILESCCCC[NH2+]Cc1c[c-]c(-c2ccccn2)cc1.CCCC[NH2+]Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir]
InChIInChI=1S/2C16H19N2.C12H12N2.F6P.Ir/c2*1-2-3-11-17-13-14-7-9-15(10-8-14)16-6-4-5-12-18-16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-7(2,3,4,5)6;/h2*4-9,12,17H,2-3,11,13H2,1H3;3-8H,1-2H3;;/q2*-1;;-1;/p+2
InChIKeyHWEWSBYVCMJESD-UHFFFAOYSA-P
XLogP10.96
TPSA84.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.12
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
4-methyl-2-pyridin-2-ylpyridine
CID 11019291
4-methyl-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59651145
butyl(pyridin-2-ylmethyl)azanium
CID 40508011
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-tripropylphosphanium;iridium
CID 59782104
2-(4-methyl-2-pyridinyl)-6-pyridin-2-ylpyridine
CID 66821845
2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium
CID 159788517
azane;iridium;2-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(4-methyl-2-pyridinyl)-9,9-dioctyl-6H-fluoren-6-id-2-yl]pyridine;bis(2-phenylpyridine)
CID 59254104
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 165149173
bis(5,10-dimethyl-3-pyridin-2-yl-2H-phenazin-2-ide);ethanol;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(4-fluorophenyl)pyridine;bis(iridium);methanol
CID 160983476

Frequently Asked Questions

What is the IUPAC name of bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?
The IUPAC name of bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate (CID 139143196) is bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate.
What is the SMILES notation for bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?
The canonical SMILES for bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate is CCCC[NH2+]Cc1c[c-]c(-c2ccccn2)cc1.CCCC[NH2+]Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir].
What is the InChIKey of bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?
The InChIKey is HWEWSBYVCMJESD-UHFFFAOYSA-P. The full InChI is InChI=1S/2C16H19N2.C12H12N2.F6P.Ir/c2*1-2-3-11-17-13-14-7-9-15(10-8-14)16-6-4-5-12-18-16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-7(2,3,4,5)6;/h2*4-9,12,17H,2-3,11,13H2,1H3;3-8H,1-2H3;;/q2*-1;;-1;/p+2.
What are the key properties of bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?
bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate has a molecular weight of 1002.12 g/mol, XLogP of 10.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyl-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]azanium);iridium;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate is sourced from PubChem (CID 139143196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).