bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine

C46H32N2O8S2 — CID 139146042

IUPACbis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine
SMILESCC1=C(Sc2ccccc2C(=O)O)C(=O)c2ccccc2C1=O.CC1=C(Sc2ccccc2C(=O)O)C(=O)c2ccccc2C1=O.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C18H12O4S.C10H8N2/c2*1-10-15(19)11-6-2-3-7-12(11)16(20)17(10)23-14-9-5-4-8-13(14)18(21)22;1-3-7-11-9(5-1)10-6-2-4-8-12-10/h2*2-9H,1H3,(H,21,22);1-8H
InChIKeyKMMMSNMMHHCGEU-UHFFFAOYSA-N
MW804.90 g/mol
LogP9.80
Rot. Bonds7

About bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine

bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine (PubChem CID 139146042) has the molecular formula C46H32N2O8S2 and a molecular weight of 804.90 g/mol. Its IUPAC name is bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namebis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine
PubChem CID139146042
Molecular FormulaC46H32N2O8S2
Molecular Weight804.90 g/mol
Exact Mass804.16
IUPAC Namebis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine
SMILESCC1=C(Sc2ccccc2C(=O)O)C(=O)c2ccccc2C1=O.CC1=C(Sc2ccccc2C(=O)O)C(=O)c2ccccc2C1=O.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C18H12O4S.C10H8N2/c2*1-10-15(19)11-6-2-3-7-12(11)16(20)17(10)23-14-9-5-4-8-13(14)18(21)22;1-3-7-11-9(5-1)10-6-2-4-8-12-10/h2*2-9H,1H3,(H,21,22);1-8H
InChIKeyKMMMSNMMHHCGEU-UHFFFAOYSA-N
XLogP9.80
TPSA168.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 139065516
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CID 139194961
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CID 168309981
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CID 18948198
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CID 18948216
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CID 21259156
2-[2-[4-[(2-Phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid
CID 54322604
S-(1-isoquinolyl-methyl)-2-mercapto-benzoic acid
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Frequently Asked Questions

What is the IUPAC name of bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine?
The IUPAC name of bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine (CID 139146042) is bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine.
What is the SMILES notation for bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine?
The canonical SMILES for bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine is CC1=C(Sc2ccccc2C(=O)O)C(=O)c2ccccc2C1=O.CC1=C(Sc2ccccc2C(=O)O)C(=O)c2ccccc2C1=O.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine?
The InChIKey is KMMMSNMMHHCGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12O4S.C10H8N2/c2*1-10-15(19)11-6-2-3-7-12(11)16(20)17(10)23-14-9-5-4-8-13(14)18(21)22;1-3-7-11-9(5-1)10-6-2-4-8-12-10/h2*2-9H,1H3,(H,21,22);1-8H.
What are the key properties of bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine?
bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine has a molecular weight of 804.90 g/mol, XLogP of 9.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylbenzoic acid);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139146042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).