cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide

C35H33CsO8-2 — CID 167427973

IUPACcesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide
SMILESCOCCOc1ccc(C2(c3ccc(OCCOC)c(C(=O)[O-])c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1[C-]=O.[Cs+].[OH-]
InChIInChI=1S/C35H33O7.Cs.H2O/c1-22-5-9-27-28-10-6-23(2)18-31(28)35(30(27)17-22,25-7-11-32(24(19-25)21-36)41-15-13-39-3)26-8-12-33(42-16-14-40-4)29(20-26)34(37)38;;/h5-12,17-20H,13-16H2,1-4H3,(H,37,38);;1H2/q-1;+1;/p-2
InChIKeyIQANGIJJCKNLBZ-UHFFFAOYSA-L
MW714.55 g/mol
LogP1.37
Rot. Bonds12

About cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide

cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide (PubChem CID 167427973) has the molecular formula C35H33CsO8-2 and a molecular weight of 714.55 g/mol. Its IUPAC name is cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide.

Molecular Properties

Compound Namecesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide
PubChem CID167427973
Molecular FormulaC35H33CsO8-2
Molecular Weight714.55 g/mol
Exact Mass714.12
IUPAC Namecesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide
SMILESCOCCOc1ccc(C2(c3ccc(OCCOC)c(C(=O)[O-])c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1[C-]=O.[Cs+].[OH-]
InChIInChI=1S/C35H33O7.Cs.H2O/c1-22-5-9-27-28-10-6-23(2)18-31(28)35(30(27)17-22,25-7-11-32(24(19-25)21-36)41-15-13-39-3)26-8-12-33(42-16-14-40-4)29(20-26)34(37)38;;/h5-12,17-20H,13-16H2,1-4H3,(H,37,38);;1H2/q-1;+1;/p-2
InChIKeyIQANGIJJCKNLBZ-UHFFFAOYSA-L
XLogP1.37
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.55
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide?
The IUPAC name of cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide (CID 167427973) is cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide.
What is the SMILES notation for cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide?
The canonical SMILES for cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide is COCCOc1ccc(C2(c3ccc(OCCOC)c(C(=O)[O-])c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1[C-]=O.[Cs+].[OH-].
What is the InChIKey of cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide?
The InChIKey is IQANGIJJCKNLBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H33O7.Cs.H2O/c1-22-5-9-27-28-10-6-23(2)18-31(28)35(30(27)17-22,25-7-11-32(24(19-25)21-36)41-15-13-39-3)26-8-12-33(42-16-14-40-4)29(20-26)34(37)38;;/h5-12,17-20H,13-16H2,1-4H3,(H,37,38);;1H2/q-1;+1;/p-2.
What are the key properties of cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide?
cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide has a molecular weight of 714.55 g/mol, XLogP of 1.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide is sourced from PubChem (CID 167427973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).