14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine

C46H62IrNO2- — CID 58713545

IUPAC14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H54O2.C11H8N.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h18-21,24-25,29-30,36-37H,5-17,22-23,26H2,1-4H3;1-6,8-9H;/q;-1;
InChIKeyRHOGDJKYDRKSCM-UHFFFAOYSA-N
MW853.22 g/mol
LogP12.12
Rot. Bonds19

About 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine

14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine (PubChem CID 58713545) has the molecular formula C46H62IrNO2- and a molecular weight of 853.22 g/mol. Its IUPAC name is 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine.

Molecular Properties

Compound Name14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
PubChem CID58713545
Molecular FormulaC46H62IrNO2-
Molecular Weight853.22 g/mol
Exact Mass853.44
IUPAC Name14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C35H54O2.C11H8N.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h18-21,24-25,29-30,36-37H,5-17,22-23,26H2,1-4H3;1-6,8-9H;/q;-1;
InChIKeyRHOGDJKYDRKSCM-UHFFFAOYSA-N
XLogP12.12
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.22
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine
CID 162290466
bis(iridium(3+));2-[4-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-methyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(2-phenylpyridine);bis(2-(2H-thiophen-2-id-3-yl)pyridine)
CID 58904129
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
9,9-didecyl-7-methyl-2H-fluoren-2-ide;yttrium
CID 58594781
6-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]hexane-2,4-dione;iridium;methane;5-methyl-12-(7-methyl-9,9-dioctylfluoren-2-yl)tetracene;bis(2-phenylpyridine)
CID 159401165
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-phenylpyridine
CID 135967420
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109

Frequently Asked Questions

What is the IUPAC name of 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
The IUPAC name of 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine (CID 58713545) is 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine.
What is the SMILES notation for 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
The canonical SMILES for 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine is CCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
The InChIKey is RHOGDJKYDRKSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O2.C11H8N.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h18-21,24-25,29-30,36-37H,5-17,22-23,26H2,1-4H3;1-6,8-9H;/q;-1;.
What are the key properties of 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine has a molecular weight of 853.22 g/mol, XLogP of 12.12, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine is sourced from PubChem (CID 58713545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).