bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

C60H40N2O16 — CID 139144606

IUPACbis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.O=C([O-])c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/2C16H10O8.C16H10.C12H10N2/c2*17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)16(23)24;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-10H;1-10H/b;;;2-1+
InChIKeyLJWUPJVUHSXXCF-FFWMQHKVSA-N
MW1044.98 g/mol
LogP7.69
Rot. Bonds12

About bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (PubChem CID 139144606) has the molecular formula C60H40N2O16 and a molecular weight of 1044.98 g/mol. Its IUPAC name is bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
PubChem CID139144606
Molecular FormulaC60H40N2O16
Molecular Weight1044.98 g/mol
Exact Mass1044.24
IUPAC Namebis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.O=C([O-])c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/2C16H10O8.C16H10.C12H10N2/c2*17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)16(23)24;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-10H;1-10H/b;;;2-1+
InChIKeyLJWUPJVUHSXXCF-FFWMQHKVSA-N
XLogP7.69
TPSA332.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.98
LogP ≤ 57.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(R)-5-(piperidin-3-ylamino)benzo[h]isoquinoline-8-carboxylic acid
CID 137464017
1-(3,5-Dicarboxybenzyl)-4,4'-bipyridinium bromide
CID 155819056
5-(Cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid
CID 137464064
3-[8-[[[2-[4-(Trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
CID 138503537
2-Methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
CID 138503542
deuterio(fluoro)methane;1-methylnaphthalene-2-carbaldehyde;4-methylpyridine;naphthalen-2-ylmethanol;1-(trifluoromethyl)naphthalene-2-carbaldehyde;4-[(E)-2-[1-(trifluoromethyl)naphthalen-2-yl]ethenyl]pyridine
CID 159035635
Sodium 5-(pyridin-4-yl)benzo[h]isoquinoline-8-carboxylate
CID 171664067
1-(4-Carboxybenzyl)-4,4'-bipyridinium chloride
CID 85708163
2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
2,3-Dipyridin-4-ylterephthalic acid
CID 91232675
Octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
CID 139044756
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730

Frequently Asked Questions

What is the IUPAC name of bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The IUPAC name of bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (CID 139144606) is bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.
What is the SMILES notation for bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The canonical SMILES for bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.O=C([O-])c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The InChIKey is LJWUPJVUHSXXCF-FFWMQHKVSA-N. The full InChI is InChI=1S/2C16H10O8.C16H10.C12H10N2/c2*17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)16(23)24;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-10H;1-10H/b;;;2-1+.
What are the key properties of bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium has a molecular weight of 1044.98 g/mol, XLogP of 7.69, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139144606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).