iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine

C34H30IrN2O2-2 — CID 170514487

IUPACiridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1[C@]1(c2[c-]c(-c3ccccn3)ccc2)c2ccccc2-c2cccnc21
InChIInChI=1S/C29H18N2.C5H12O2.Ir/c1-2-11-22(12-3-1)29(23-13-8-10-21(20-23)27-17-6-7-18-30-27)26-16-5-4-14-24(26)25-15-9-19-31-28(25)29;1-4(6)3-5(2)7;/h1-11,13-19H;4-7H,3H2,1-2H3;/q-2;;/t29-;;/m0../s1
InChIKeySBRVCFGEGAHTJI-UJXPALLWSA-N
MW690.84 g/mol
LogP6.24
Rot. Bonds5

About iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine

iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine (PubChem CID 170514487) has the molecular formula C34H30IrN2O2-2 and a molecular weight of 690.84 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine
PubChem CID170514487
Molecular FormulaC34H30IrN2O2-2
Molecular Weight690.84 g/mol
Exact Mass691.19
IUPAC Nameiridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1[C@]1(c2[c-]c(-c3ccccn3)ccc2)c2ccccc2-c2cccnc21
InChIInChI=1S/C29H18N2.C5H12O2.Ir/c1-2-11-22(12-3-1)29(23-13-8-10-21(20-23)27-17-6-7-18-30-27)26-16-5-4-14-24(26)25-15-9-19-31-28(25)29;1-4(6)3-5(2)7;/h1-11,13-19H;4-7H,3H2,1-2H3;/q-2;;/t29-;;/m0../s1
InChIKeySBRVCFGEGAHTJI-UJXPALLWSA-N
XLogP6.24
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 56.24
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

iridium;pentane-2,4-diol;2-[(9R)-9-phenyl-1H-fluoren-1-id-9-yl]-6-pyridin-2-ylpyridine
CID 170514414
iridium;(9R)-9-phenyl-9-(6-phenyl-2-pyridinyl)indeno[2,1-b]pyridine;pyridine-2-carboxylic acid
CID 170514326
iridium;non-8-ene-2,4-diol;bis(2-phenylpyridine)
CID 59748579
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
spiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 129265256
CID 164734122
CID 164734122
9,9-di(phenyl)fluorene;1,3,5-trimethylbenzene;yttrium
CID 161215177
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
iridium;tris(2-phenylpyridine)
CID 23386734
potassium 9,9-di(phenyl)fluorene
CID 164818801
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine?
The IUPAC name of iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine (CID 170514487) is iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine.
What is the SMILES notation for iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine?
The canonical SMILES for iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine is CC(O)CC(C)O.[Ir].[c-]1ccccc1[C@]1(c2[c-]c(-c3ccccn3)ccc2)c2ccccc2-c2cccnc21.
What is the InChIKey of iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine?
The InChIKey is SBRVCFGEGAHTJI-UJXPALLWSA-N. The full InChI is InChI=1S/C29H18N2.C5H12O2.Ir/c1-2-11-22(12-3-1)29(23-13-8-10-21(20-23)27-17-6-7-18-30-27)26-16-5-4-14-24(26)25-15-9-19-31-28(25)29;1-4(6)3-5(2)7;/h1-11,13-19H;4-7H,3H2,1-2H3;/q-2;;/t29-;;/m0../s1.
What are the key properties of iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine?
iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine has a molecular weight of 690.84 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;(9S)-9-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[2,1-b]pyridine is sourced from PubChem (CID 170514487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).