[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide

C41H30BO4- — CID 140746310

IUPAC[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide
SMILESO=C(OCCc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C41H30BO4/c43-39-35-18-10-11-19-36(35)40(44)38-28-30(22-25-37(38)39)41(45)46-27-26-29-20-23-34(24-21-29)42(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-25,28H,26-27H2/q-1
InChIKeyWUWQYLRDBPPJMC-UHFFFAOYSA-N
MW597.50 g/mol
LogP5.24
Rot. Bonds8

About [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide

[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide (PubChem CID 140746310) has the molecular formula C41H30BO4- and a molecular weight of 597.50 g/mol. Its IUPAC name is [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide.

Molecular Properties

Compound Name[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide
PubChem CID140746310
Molecular FormulaC41H30BO4-
Molecular Weight597.50 g/mol
Exact Mass597.22
IUPAC Name[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide
SMILESO=C(OCCc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C41H30BO4/c43-39-35-18-10-11-19-36(35)40(44)38-28-30(22-25-37(38)39)41(45)46-27-26-29-20-23-34(24-21-29)42(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-25,28H,26-27H2/q-1
InChIKeyWUWQYLRDBPPJMC-UHFFFAOYSA-N
XLogP5.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
CID 10047817
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
2-(4-diphenylboranylphenoxy)ethyl 9,10-dioxoanthracene-2-carboxylate
CID 144855749
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate
CID 59816781
2-methylpropyl 9-oxofluorene-2-carboxylate
CID 24619322
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770

Frequently Asked Questions

What is the IUPAC name of [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide?
The IUPAC name of [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide (CID 140746310) is [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide.
What is the SMILES notation for [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide?
The canonical SMILES for [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide is O=C(OCCc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide?
The InChIKey is WUWQYLRDBPPJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BO4/c43-39-35-18-10-11-19-36(35)40(44)38-28-30(22-25-37(38)39)41(45)46-27-26-29-20-23-34(24-21-29)42(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-25,28H,26-27H2/q-1.
What are the key properties of [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide?
[4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide has a molecular weight of 597.50 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(9,10-dioxoanthracene-2-carbonyl)oxyethyl]phenyl]-triphenylboranuide is sourced from PubChem (CID 140746310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).