3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium

C35H28O3P+ — CID 59248407

IUPAC3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)c2cc(OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C35H28O3P/c36-34-30-19-10-11-20-31(30)35(37)33-25-26(21-22-32(33)34)38-23-12-24-39(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-11,13-22,25H,12,23-24H2/q+1
InChIKeyTXJSREOGKHYLIU-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.22
Rot. Bonds8

About 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium

3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium (PubChem CID 59248407) has the molecular formula C35H28O3P+ and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium.

Molecular Properties

Compound Name3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
PubChem CID59248407
Molecular FormulaC35H28O3P+
Molecular Weight527.58 g/mol
Exact Mass527.18
IUPAC Name3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)c2cc(OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C35H28O3P/c36-34-30-19-10-11-20-31(30)35(37)33-25-26(21-22-32(33)34)38-23-12-24-39(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-11,13-22,25H,12,23-24H2/q+1
InChIKeyTXJSREOGKHYLIU-UHFFFAOYSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 22315906
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
2-octadecoxytetracene-5,12-dione
CID 19812763
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
3-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyacetyl]oxypropyl-triphenylphosphanium
CID 71452155
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
CID 4522874
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
4-[4-(aminomethyl)-3-hydroxyphenoxy]butyl-triphenylphosphanium
CID 155013002
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590

Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium?
The IUPAC name of 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium (CID 59248407) is 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium.
What is the SMILES notation for 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium?
The canonical SMILES for 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium is O=C1c2ccccc2C(=O)c2cc(OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium?
The InChIKey is TXJSREOGKHYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O3P/c36-34-30-19-10-11-20-31(30)35(37)33-25-26(21-22-32(33)34)38-23-12-24-39(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-11,13-22,25H,12,23-24H2/q+1.
What are the key properties of 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium?
3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium has a molecular weight of 527.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium is sourced from PubChem (CID 59248407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).