iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol

C40H42IrN2O2-2 — CID 170514397

IUPACiridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].[c-]1ccccc1-c1cccc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)n1
InChIInChI=1S/C29H18N2.C11H24O2.Ir/c1-2-11-21(12-3-1)26-17-10-19-28(31-26)29(27-18-8-9-20-30-27)24-15-6-4-13-22(24)23-14-5-7-16-25(23)29;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-11,13-15,17-20H;8-9,12-13H,7H2,1-6H3;/q-2;;/t29-;;/m0../s1
InChIKeyPGMPRDOBTYGVFQ-UJXPALLWSA-N
MW775.01 g/mol
LogP8.30
Rot. Bonds5

About iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol

iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 170514397) has the molecular formula C40H42IrN2O2-2 and a molecular weight of 775.01 g/mol. Its IUPAC name is iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Nameiridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID170514397
Molecular FormulaC40H42IrN2O2-2
Molecular Weight775.01 g/mol
Exact Mass775.29
IUPAC Nameiridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].[c-]1ccccc1-c1cccc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)n1
InChIInChI=1S/C29H18N2.C11H24O2.Ir/c1-2-11-21(12-3-1)26-17-10-19-28(31-26)29(27-18-8-9-20-30-27)24-15-6-4-13-22(24)23-14-5-7-16-25(23)29;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-11,13-15,17-20H;8-9,12-13H,7H2,1-6H3;/q-2;;/t29-;;/m0../s1
InChIKeyPGMPRDOBTYGVFQ-UJXPALLWSA-N
XLogP8.30
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57872799
1-(2,5-Difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol
CID 58281763
6-(4-Ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 58384091
3,5-Diphenyl-2-phenylpyrazine;iridium;2,2,6,6-tetramethyloctane-3,5-diol
CID 58518566
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CID 58713543
14-(9-Hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
12-(2,7-Dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine
CID 58713553
Iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol
CID 58761330
Iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 58841508
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CID 58841510

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol (CID 170514397) is iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].[c-]1ccccc1-c1cccc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)n1.
What is the InChIKey of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is PGMPRDOBTYGVFQ-UJXPALLWSA-N. The full InChI is InChI=1S/C29H18N2.C11H24O2.Ir/c1-2-11-21(12-3-1)26-17-10-19-28(31-26)29(27-18-8-9-20-30-27)24-15-6-4-13-22(24)23-14-5-7-16-25(23)29;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-11,13-15,17-20H;8-9,12-13H,7H2,1-6H3;/q-2;;/t29-;;/m0../s1.
What are the key properties of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol?
iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 775.01 g/mol, XLogP of 8.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 170514397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).