(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium

C34H26O3P+ — CID 51056134

IUPAC(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
SMILESCOc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H26O3P/c1-37-34-24(21-22-30-31(34)33(36)29-20-12-11-19-28(29)32(30)35)23-38(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-22H,23H2,1H3/q+1
InChIKeyFSMYBJNUACFVBL-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.96
Rot. Bonds6

About (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium

(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium (PubChem CID 51056134) has the molecular formula C34H26O3P+ and a molecular weight of 513.55 g/mol. Its IUPAC name is (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
PubChem CID51056134
Molecular FormulaC34H26O3P+
Molecular Weight513.55 g/mol
Exact Mass513.16
IUPAC Name(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium
SMILESCOc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H26O3P/c1-37-34-24(21-22-30-31(34)33(36)29-20-12-11-19-28(29)32(30)35)23-38(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-22H,23H2,1H3/q+1
InChIKeyFSMYBJNUACFVBL-UHFFFAOYSA-N
XLogP5.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10613716
6-benzyl-5-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 100971114
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
CID 162987368
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857
1,2-diethoxyanthracene-9,10-dione
CID 71414980
(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium
CID 5195137
(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
naphthalen-1-ylmethyl(triphenyl)phosphanium
CID 2734114
2-(bromomethyl)-3-chloro-1,4-dimethoxyanthracene-9,10-dione
CID 54576987

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium (CID 51056134) is (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium is COc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium?
The InChIKey is FSMYBJNUACFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O3P/c1-37-34-24(21-22-30-31(34)33(36)29-20-12-11-19-28(29)32(30)35)23-38(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-22H,23H2,1H3/q+1.
What are the key properties of (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium?
(1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium has a molecular weight of 513.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-9,10-dioxoanthracen-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 51056134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).