tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))

C68H58O12Ru2 — CID 139044754

IUPACtetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))
SMILESCCO.CCO.CC[O-].CC[O-].O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Ru+3].[Ru+3]
InChIInChI=1S/4C15H10O2.2C2H6O.2C2H5O.2Ru/c4*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-3;;/h4*1-9H,(H,16,17);2*3H,2H2,1H3;2*2H2,1H3;;/q;;;;;;2*-1;2*+3/p-4
InChIKeyJCAJDKMMUKIFGU-UHFFFAOYSA-J
MW1269.34 g/mol
LogP8.15
Rot. Bonds4

About tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))

tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)) (PubChem CID 139044754) has the molecular formula C68H58O12Ru2 and a molecular weight of 1269.34 g/mol. Its IUPAC name is tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)).

Molecular Properties

Compound Nametetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))
PubChem CID139044754
Molecular FormulaC68H58O12Ru2
Molecular Weight1269.34 g/mol
Exact Mass1270.20
IUPAC Nametetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))
SMILESCCO.CCO.CC[O-].CC[O-].O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Ru+3].[Ru+3]
InChIInChI=1S/4C15H10O2.2C2H6O.2C2H5O.2Ru/c4*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-3;;/h4*1-9H,(H,16,17);2*3H,2H2,1H3;2*2H2,1H3;;/q;;;;;;2*-1;2*+3/p-4
InChIKeyJCAJDKMMUKIFGU-UHFFFAOYSA-J
XLogP8.15
TPSA247.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.34
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-Adamantan-1-yl-4-hydroxymethyl-phenyl)-naphthalene-2-carboxylic acid
CID 9844563
6-[3-(1-Adamantyl)-4-(3-hydroxypropyl)phenyl]-2-naphthoic acid
CID 10789247
1,2,4,5-Tetrakis(4-carboxyphenyl)benzene
CID 45377724
4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid
CID 90005588
4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
CID 86302393
6-[3-(Hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]naphthalene-2-carboxylic acid
CID 10000341
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377456
3,9-Perylenedicarboxylic acid
CID 80718
(1,1'-Bianthracene)-2,2'-dicarboxylic acid, (1R)-
CID 53682778
3-[(E)-1-((E)-2-Carboxy-1-methyl-vinyl)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-anthracen-2-yl)-but-1-enyl]-benzoic acid
CID 44379002
3-[(1Z,3E)-4-carboxy-3-methyl-1-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)buta-1,3-dien-2-yl]benzoic acid
CID 44378991
1,12-Dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid
CID 15360952

Frequently Asked Questions

What is the IUPAC name of tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))?
The IUPAC name of tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)) (CID 139044754) is tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)).
What is the SMILES notation for tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))?
The canonical SMILES for tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)) is CCO.CCO.CC[O-].CC[O-].O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Ru+3].[Ru+3].
What is the InChIKey of tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))?
The InChIKey is JCAJDKMMUKIFGU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H10O2.2C2H6O.2C2H5O.2Ru/c4*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-3;;/h4*1-9H,(H,16,17);2*3H,2H2,1H3;2*2H2,1H3;;/q;;;;;;2*-1;2*+3/p-4.
What are the key properties of tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))?
tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)) has a molecular weight of 1269.34 g/mol, XLogP of 8.15, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+)) is sourced from PubChem (CID 139044754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).