6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid

C40H25N5O6 — CID 155051677

IUPAC6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cn5)nc4)cc(-c4ccc(-c5ccc(C(=O)O)cn5)nc4)c3)cn2)cc1
InChIInChI=1S/C40H25N5O6/c46-38(47)24-3-1-23(2-4-24)33-10-5-25(18-41-33)30-15-31(26-6-11-34(42-19-26)36-13-8-28(21-44-36)39(48)49)17-32(16-30)27-7-12-35(43-20-27)37-14-9-29(22-45-37)40(50)51/h1-22H,(H,46,47)(H,48,49)(H,50,51)
InChIKeyDHFKZAULHTVFGR-UHFFFAOYSA-N
MW671.67 g/mol
LogP7.76
Rot. Bonds9

About 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid

6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 155051677) has the molecular formula C40H25N5O6 and a molecular weight of 671.67 g/mol. Its IUPAC name is 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid
PubChem CID155051677
Molecular FormulaC40H25N5O6
Molecular Weight671.67 g/mol
Exact Mass671.18
IUPAC Name6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cn5)nc4)cc(-c4ccc(-c5ccc(C(=O)O)cn5)nc4)c3)cn2)cc1
InChIInChI=1S/C40H25N5O6/c46-38(47)24-3-1-23(2-4-24)33-10-5-25(18-41-33)30-15-31(26-6-11-34(42-19-26)36-13-8-28(21-44-36)39(48)49)17-32(16-30)27-7-12-35(43-20-27)37-14-9-29(22-45-37)40(50)51/h1-22H,(H,46,47)(H,48,49)(H,50,51)
InChIKeyDHFKZAULHTVFGR-UHFFFAOYSA-N
XLogP7.76
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 22730186
6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
CID 24729990
6-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 52984088
bis(6-(3-carboxy-4-methylphenyl)pyridine-3-carboxylic acid);cobalt
CID 176549318
6-(4-chloro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53223511
6-(3-chlorophenyl)pyridine-3-carboxylic acid
CID 24729969
5-[4,6-bis(4-carboxyphenyl)-2-pyridinyl]pyridine-2-carboxylic acid
CID 155051674
6-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
CID 131619918
4-(5-ethoxy-2-pyridinyl)benzoic acid
CID 110282358
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
2-(3,5-diphenylphenyl)-5-[6-(3,5-diphenylphenyl)-3-pyridinyl]pyridine
CID 59629341
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid (CID 155051677) is 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cn5)nc4)cc(-c4ccc(-c5ccc(C(=O)O)cn5)nc4)c3)cn2)cc1.
What is the InChIKey of 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is DHFKZAULHTVFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5O6/c46-38(47)24-3-1-23(2-4-24)33-10-5-25(18-41-33)30-15-31(26-6-11-34(42-19-26)36-13-8-28(21-44-36)39(48)49)17-32(16-30)27-7-12-35(43-20-27)37-14-9-29(22-45-37)40(50)51/h1-22H,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid?
6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 671.67 g/mol, XLogP of 7.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-[6-(4-carboxyphenyl)-3-pyridinyl]-5-[6-(5-carboxy-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155051677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).