bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine

C70H70N8O16 — CID 139178984

IUPACbis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine
SMILESCO.CO.CO.CO.O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C27H21N3O6.C12H12N2.4CH4O/c2*31-25(32)16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(4-10-20)26(33)34)15-24(14-22)30-21-11-5-18(6-12-21)27(35)36;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-2/h2*1-15,28-30H,(H,31,32)(H,33,34)(H,35,36);3-10H,1-2H2;4*2H,1H3
InChIKeyWOPPKADWLFINCL-UHFFFAOYSA-N
MW1279.37 g/mol
LogP12.72
Rot. Bonds21

About bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine

bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139178984) has the molecular formula C70H70N8O16 and a molecular weight of 1279.37 g/mol. Its IUPAC name is bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139178984
Molecular FormulaC70H70N8O16
Molecular Weight1279.37 g/mol
Exact Mass1278.49
IUPAC Namebis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine
SMILESCO.CO.CO.CO.O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C27H21N3O6.C12H12N2.4CH4O/c2*31-25(32)16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(4-10-20)26(33)34)15-24(14-22)30-21-11-5-18(6-12-21)27(35)36;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-2/h2*1-15,28-30H,(H,31,32)(H,33,34)(H,35,36);3-10H,1-2H2;4*2H,1H3
InChIKeyWOPPKADWLFINCL-UHFFFAOYSA-N
XLogP12.72
TPSA402.68 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.37
LogP ≤ 512.72
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

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Related Compounds

4-[4-(pyridin-4-ylmethyl)anilino]benzoic acid
CID 110452968
bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
CID 139087732
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
4-[4-(carboxymethyl)anilino]benzoic acid
CID 82535929
4-(pyridin-3-ylamino)benzoic acid
CID 62231528
4-(pyridine-4-carbothioylamino)benzoic acid
CID 25218867
N-(3-anilinophenyl)-4-(pyridin-4-ylmethyl)benzamide
CID 168823701
zinc;bis(4-(4-carboxyphenyl)benzoate);bis(N-pyridin-4-ylpyridin-4-amine)
CID 139194516
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
methane;3-methoxy-5-(pyridin-4-ylamino)benzoic acid
CID 178157610
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-(3,4-dimethylanilino)benzoic acid
CID 62230347

Frequently Asked Questions

What is the IUPAC name of bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine (CID 139178984) is bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine is CO.CO.CO.CO.O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)cc(Nc3ccc(C(=O)O)cc3)c2)cc1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is WOPPKADWLFINCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21N3O6.C12H12N2.4CH4O/c2*31-25(32)16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(4-10-20)26(33)34)15-24(14-22)30-21-11-5-18(6-12-21)27(35)36;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-2/h2*1-15,28-30H,(H,31,32)(H,33,34)(H,35,36);3-10H,1-2H2;4*2H,1H3.
What are the key properties of bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine?
bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 1279.37 g/mol, XLogP of 12.72, 21 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3,5-bis(4-carboxyanilino)anilino]benzoic acid);methanol;4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139178984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).