[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate

C52H34N2O6 — CID 132596705

IUPAC[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
SMILESO=C(Oc1ccc2c(c1)C(=O)c1ccc(OC(=O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc1C2=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H34N2O6/c55-49-46-32-30-44(60-52(58)36-23-27-42(28-24-36)54(39-17-9-3-10-18-39)40-19-11-4-12-20-40)34-48(46)50(56)45-31-29-43(33-47(45)49)59-51(57)35-21-25-41(26-22-35)53(37-13-5-1-6-14-37)38-15-7-2-8-16-38/h1-34H
InChIKeyRXIGZIWGTMZLNI-UHFFFAOYSA-N
MW782.85 g/mol
LogP11.84
Rot. Bonds10

About [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate

[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate (PubChem CID 132596705) has the molecular formula C52H34N2O6 and a molecular weight of 782.85 g/mol. Its IUPAC name is [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate.

Molecular Properties

Compound Name[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
PubChem CID132596705
Molecular FormulaC52H34N2O6
Molecular Weight782.85 g/mol
Exact Mass782.24
IUPAC Name[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
SMILESO=C(Oc1ccc2c(c1)C(=O)c1ccc(OC(=O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc1C2=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H34N2O6/c55-49-46-32-30-44(60-52(58)36-23-27-42(28-24-36)54(39-17-9-3-10-18-39)40-19-11-4-12-20-40)34-48(46)50(56)45-31-29-43(33-47(45)49)59-51(57)35-21-25-41(26-22-35)53(37-13-5-1-6-14-37)38-15-7-2-8-16-38/h1-34H
InChIKeyRXIGZIWGTMZLNI-UHFFFAOYSA-N
XLogP11.84
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.85
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[4-[bis[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoyl]oxyphenyl]methyl]phenyl] 4-(N-(9,9-dimethylfluoren-2-yl)anilino)benzoate
CID 139978898
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate
CID 151725213
2-[4-(N-phenylanilino)phenyl]tetracene-5,12-dione
CID 155243858
[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
CID 139957847
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
dibenzoyl 9-oxofluorene-2,7-dicarboxylate
CID 118088324
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
CID 139957827
[4-(diethylamino)phenyl] benzoate
CID 67071301
methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932

Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate?
The IUPAC name of [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate (CID 132596705) is [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate.
What is the SMILES notation for [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate?
The canonical SMILES for [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate is O=C(Oc1ccc2c(c1)C(=O)c1ccc(OC(=O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc1C2=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate?
The InChIKey is RXIGZIWGTMZLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O6/c55-49-46-32-30-44(60-52(58)36-23-27-42(28-24-36)54(39-17-9-3-10-18-39)40-19-11-4-12-20-40)34-48(46)50(56)45-31-29-43(33-47(45)49)59-51(57)35-21-25-41(26-22-35)53(37-13-5-1-6-14-37)38-15-7-2-8-16-38/h1-34H.
What are the key properties of [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate?
[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate has a molecular weight of 782.85 g/mol, XLogP of 11.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate is sourced from PubChem (CID 132596705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).