tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol

C44H32O16 — CID 165025673

IUPACtetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol
SMILESO=C=O.O=C=O.O=C=O.O=C=O.Oc1cc(O)c2ccccc2c1.Oc1ccc(O)c2ccccc12.Oc1ccc2cc(O)ccc2c1.Oc1ccc2ccccc2c1O
InChIInChI=1S/4C10H8O2.4CO2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;11-9-5-6-10(12)8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10(9)12;4*2-1-3/h4*1-6,11-12H;;;;
InChIKeyLVPGJJFKLMGUCZ-UHFFFAOYSA-N
MW816.72 g/mol
LogP6.67
Rot. Bonds

About tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol

tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol (PubChem CID 165025673) has the molecular formula C44H32O16 and a molecular weight of 816.72 g/mol. Its IUPAC name is tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol.

Molecular Properties

Compound Nametetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol
PubChem CID165025673
Molecular FormulaC44H32O16
Molecular Weight816.72 g/mol
Exact Mass816.17
IUPAC Nametetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol
SMILESO=C=O.O=C=O.O=C=O.O=C=O.Oc1cc(O)c2ccccc2c1.Oc1ccc(O)c2ccccc12.Oc1ccc2cc(O)ccc2c1.Oc1ccc2ccccc2c1O
InChIInChI=1S/4C10H8O2.4CO2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;11-9-5-6-10(12)8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10(9)12;4*2-1-3/h4*1-6,11-12H;;;;
InChIKeyLVPGJJFKLMGUCZ-UHFFFAOYSA-N
XLogP6.67
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500816.72
LogP ≤ 56.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,2-diol;naphthalene-1,6-diol
CID 160740349
naphthalene-1,4-diol;naphthalene-2,6-diol
CID 67516588
naphthalene-1,2-diol;naphthalene-1,4-diol
CID 157322625
bis(naphthalene-2,7-diol);naphthalen-1-ol
CID 174973186
anthracene-1,2,10-triol;anthracene-1,8,9-triol;anthracen-9-ol;benzene-1,2-diol;benzene-1,3-diol;benzene-1,4-diol;naphthalene-1,5-diol;naphthalene-1,6-diol;naphthalene-2,6-diol;naphthalen-1-ol;phenol;pyrene-1,6-diol;pyren-1-ol
CID 161151752
naphthalene-1,2,4,5-tetrol;bis(naphthalene-1,2,4,8-tetrol);naphthalene-1,2,5,6-tetrol;naphthalene-1,2,5,8-tetrol;naphthalene-1,2,6,8-tetrol;naphthalene-1,3,5,7-tetrol;naphthalene-1,3,5,8-tetrol;naphthalene-1,4,5,8-tetrol;naphthalene-1,2,4-triol;naphthalene-1,2,5-triol;naphthalene-1,2,6-triol;naphthalene-1,2,8-triol;naphthalene-1,3,5-triol;naphthalene-1,3,7-triol;naphthalene-1,3,8-triol;naphthalene-1,4,5-triol;naphthalene-1,4,6-triol
CID 159623338
4-(4-hydroxyphenyl)sulfonylphenol;naphthalene-1,2-diol
CID 158408430
anthracene-1,2,10-triol
CID 11342
CID 89262500
CID 89262500
naphthalen-2-ol
CID 71750931
phenanthrene-2,4-diol
CID 640647
phenanthren-3-ol
CID 73057263

Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol?
The IUPAC name of tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol (CID 165025673) is tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol.
What is the SMILES notation for tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol?
The canonical SMILES for tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol is O=C=O.O=C=O.O=C=O.O=C=O.Oc1cc(O)c2ccccc2c1.Oc1ccc(O)c2ccccc12.Oc1ccc2cc(O)ccc2c1.Oc1ccc2ccccc2c1O.
What is the InChIKey of tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol?
The InChIKey is LVPGJJFKLMGUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H8O2.4CO2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9;11-8-5-7-3-1-2-4-9(7)10(12)6-8;11-9-5-6-10(12)8-4-2-1-3-7(8)9;11-9-6-5-7-3-1-2-4-8(7)10(9)12;4*2-1-3/h4*1-6,11-12H;;;;.
What are the key properties of tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol?
tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol has a molecular weight of 816.72 g/mol, XLogP of 6.67, 0 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);naphthalene-1,2-diol;naphthalene-1,3-diol;naphthalene-1,4-diol;naphthalene-2,6-diol is sourced from PubChem (CID 165025673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).