4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)

C34H32N2O6 — CID 139076695

IUPAC4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H18O4.2C3H7NO/c29-27(30)19-13-9-17(10-14-19)25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)18-11-15-20(16-12-18)28(31)32;2*1-4(2)3-5/h1-16H,(H,29,30)(H,31,32);2*3H,1-2H3
InChIKeyAXBCXBIYPPLDGZ-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.13
Rot. Bonds6

About 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)

4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide) (PubChem CID 139076695) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide).

Molecular Properties

Compound Name4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)
PubChem CID139076695
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H18O4.2C3H7NO/c29-27(30)19-13-9-17(10-14-19)25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)18-11-15-20(16-12-18)28(31)32;2*1-4(2)3-5/h1-16H,(H,29,30)(H,31,32);2*3H,1-2H3
InChIKeyAXBCXBIYPPLDGZ-UHFFFAOYSA-N
XLogP6.13
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
6-(1,2,3,4-Tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid
CID 135754
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-[2,2'-binaphthalene]-6-carboxylic acid
CID 11740036
5-Methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 44284813
3-Perylenecarboxylic acid
CID 10990114
4-[4-Methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 44275375
6-(3-Adamantan-1-yl-4-hydroxymethyl-phenyl)-naphthalene-2-carboxylic acid
CID 9844563
4-(5,5-Dimethyl-8-p-tolyl-5,6-dihydro-anthracen-2-yl)-benzoic acid
CID 10127015
6-[1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-naphthalene-2-carboxylic acid
CID 10249448

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)?
The IUPAC name of 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide) (CID 139076695) is 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide).
What is the SMILES notation for 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)?
The canonical SMILES for 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)?
The InChIKey is AXBCXBIYPPLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4.2C3H7NO/c29-27(30)19-13-9-17(10-14-19)25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)18-11-15-20(16-12-18)28(31)32;2*1-4(2)3-5/h1-16H,(H,29,30)(H,31,32);2*3H,1-2H3.
What are the key properties of 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide)?
4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide) has a molecular weight of 564.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-carboxyphenyl)anthracen-9-yl]benzoic acid;bis(N,N-dimethylformamide) is sourced from PubChem (CID 139076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).