(3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium

C54H42NO5P — CID 158011286

IUPAC(3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium
SMILESO=C(Nc1ccccc1)c1cc2ccccc2cc1[O-].O=C(c1ccccc1)c1ccc(O)c(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C17H13NO2.C13H10O3/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;19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14;14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-20H;1-11,19H,(H,18,20);1-8,14-15H/q+1;;/p-1
InChIKeyFEXKRZKOYVJRAJ-UHFFFAOYSA-M
MW815.91 g/mol
LogP9.80
Rot. Bonds8

About (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium

(3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium (PubChem CID 158011286) has the molecular formula C54H42NO5P and a molecular weight of 815.91 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium
PubChem CID158011286
Molecular FormulaC54H42NO5P
Molecular Weight815.91 g/mol
Exact Mass815.28
IUPAC Name(3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium
SMILESO=C(Nc1ccccc1)c1cc2ccccc2cc1[O-].O=C(c1ccccc1)c1ccc(O)c(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C17H13NO2.C13H10O3/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;19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14;14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-20H;1-11,19H,(H,18,20);1-8,14-15H/q+1;;/p-1
InChIKeyFEXKRZKOYVJRAJ-UHFFFAOYSA-M
XLogP9.80
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.91
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium?
The IUPAC name of (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium (CID 158011286) is (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium.
What is the SMILES notation for (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium?
The canonical SMILES for (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium is O=C(Nc1ccccc1)c1cc2ccccc2cc1[O-].O=C(c1ccccc1)c1ccc(O)c(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium?
The InChIKey is FEXKRZKOYVJRAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20P.C17H13NO2.C13H10O3/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;19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14;14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-20H;1-11,19H,(H,18,20);1-8,14-15H/q+1;;/p-1.
What are the key properties of (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium?
(3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium has a molecular weight of 815.91 g/mol, XLogP of 9.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-phenylmethanone;3-(phenylcarbamoyl)naphthalen-2-olate;tetraphenylphosphanium is sourced from PubChem (CID 158011286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).