naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium

C68H51O8P — CID 172772010

IUPACnaphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium
SMILESO=C(O)c1cccc2ccccc12.O=C(O)c1cccc2ccccc12.O=C(O)c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.4C11H8O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-20H;4*1-7H,(H,12,13)/q+1;;;;/p-1
InChIKeyNBWCUDDSVCYILY-UHFFFAOYSA-M
MW1027.12 g/mol
LogP13.12
Rot. Bonds8

About naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium

naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium (PubChem CID 172772010) has the molecular formula C68H51O8P and a molecular weight of 1027.12 g/mol. Its IUPAC name is naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium.

Molecular Properties

Compound Namenaphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium
PubChem CID172772010
Molecular FormulaC68H51O8P
Molecular Weight1027.12 g/mol
Exact Mass1026.33
IUPAC Namenaphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium
SMILESO=C(O)c1cccc2ccccc12.O=C(O)c1cccc2ccccc12.O=C(O)c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.4C11H8O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-20H;4*1-7H,(H,12,13)/q+1;;;;/p-1
InChIKeyNBWCUDDSVCYILY-UHFFFAOYSA-M
XLogP13.12
TPSA152.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.12
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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2-carboxybenzoate;thallium(1+)
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lithium 2-carboxybenzoate
CID 67386197
magnesium;2-methylprop-2-enoate;naphthalene-1-carboxylate
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CID 174556372

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium?
The IUPAC name of naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium (CID 172772010) is naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium.
What is the SMILES notation for naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium?
The canonical SMILES for naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium is O=C(O)c1cccc2ccccc12.O=C(O)c1cccc2ccccc12.O=C(O)c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium?
The InChIKey is NBWCUDDSVCYILY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20P.4C11H8O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-20H;4*1-7H,(H,12,13)/q+1;;;;/p-1.
What are the key properties of naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium?
naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium has a molecular weight of 1027.12 g/mol, XLogP of 13.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carboxylate;tris(naphthalene-1-carboxylic acid);tetraphenylphosphanium is sourced from PubChem (CID 172772010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).