bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)

C52H44O12 — CID 139146760

IUPACbis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
SMILESC1COCCO1.C1COCCO1.O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12.O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/2C22H14O4.2C4H8O2/c2*23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26;2*1-2-6-4-3-5-1/h2*1-12H,(H,23,24)(H,25,26);2*1-4H2
InChIKeyBYORJHBUVOOTIZ-UHFFFAOYSA-N
MW860.91 g/mol
LogP10.18
Rot. Bonds6

About bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)

bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane) (PubChem CID 139146760) has the molecular formula C52H44O12 and a molecular weight of 860.91 g/mol. Its IUPAC name is bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane).

Molecular Properties

Compound Namebis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
PubChem CID139146760
Molecular FormulaC52H44O12
Molecular Weight860.91 g/mol
Exact Mass860.28
IUPAC Namebis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
SMILESC1COCCO1.C1COCCO1.O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12.O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/2C22H14O4.2C4H8O2/c2*23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26;2*1-2-6-4-3-5-1/h2*1-12H,(H,23,24)(H,25,26);2*1-4H2
InChIKeyBYORJHBUVOOTIZ-UHFFFAOYSA-N
XLogP10.18
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.91
LogP ≤ 510.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-methylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 68748254
1-[2-(benzylamino)naphthalen-1-yl]naphthalene-2-carboxylic acid
CID 58470814
1-dibenzofuran-4-ylnaphthalene-2-carboxylic acid
CID 146645135
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
1-sulfanylnaphthalene-2-carboxylic acid
CID 22336604
1-[2-[[(1S)-1-phenylethyl]carbamoyl]naphthalen-1-yl]naphthalene-2-carboxylic acid
CID 14340492
1-[2-[methoxycarbonyl(methyl)amino]naphthalen-1-yl]naphthalene-2-carboxylic acid
CID 132557568
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
1-[3-(1-adamantyl)-4-carboxyphenyl]naphthalene-2-carboxylic acid
CID 67824541

Frequently Asked Questions

What is the IUPAC name of bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)?
The IUPAC name of bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane) (CID 139146760) is bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane).
What is the SMILES notation for bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)?
The canonical SMILES for bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane) is C1COCCO1.C1COCCO1.O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12.O=C(O)c1ccc2ccccc2c1-c1c(C(=O)O)ccc2ccccc12.
What is the InChIKey of bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)?
The InChIKey is BYORJHBUVOOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H14O4.2C4H8O2/c2*23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26;2*1-2-6-4-3-5-1/h2*1-12H,(H,23,24)(H,25,26);2*1-4H2.
What are the key properties of bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)?
bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane) has a molecular weight of 860.91 g/mol, XLogP of 10.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane) is sourced from PubChem (CID 139146760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).