[3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone

C53H34O6 — CID 174482851

IUPAC[3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1ccccc1Oc1ccccc1)c1cc2cc3ccccc3cc2c(C(=O)c2ccccc2Oc2ccccc2)c1C(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C53H34O6/c54-51(41-26-12-15-29-46(41)57-38-20-4-1-5-21-38)45-34-37-32-35-18-10-11-19-36(35)33-44(37)49(52(55)42-27-13-16-30-47(42)58-39-22-6-2-7-23-39)50(45)53(56)43-28-14-17-31-48(43)59-40-24-8-3-9-25-40/h1-34H
InChIKeyLSHFYIFBUMQAIP-UHFFFAOYSA-N
MW766.85 g/mol
LogP13.06
Rot. Bonds12

About [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone

[3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone (PubChem CID 174482851) has the molecular formula C53H34O6 and a molecular weight of 766.85 g/mol. Its IUPAC name is [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone
PubChem CID174482851
Molecular FormulaC53H34O6
Molecular Weight766.85 g/mol
Exact Mass766.24
IUPAC Name[3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1ccccc1Oc1ccccc1)c1cc2cc3ccccc3cc2c(C(=O)c2ccccc2Oc2ccccc2)c1C(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C53H34O6/c54-51(41-26-12-15-29-46(41)57-38-20-4-1-5-21-38)45-34-37-32-35-18-10-11-19-36(35)33-44(37)49(52(55)42-27-13-16-30-47(42)58-39-22-6-2-7-23-39)50(45)53(56)43-28-14-17-31-48(43)59-40-24-8-3-9-25-40/h1-34H
InChIKeyLSHFYIFBUMQAIP-UHFFFAOYSA-N
XLogP13.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-phenoxyphenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 141202220
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
2-(4-phenoxyphenoxy)benzoate
CID 6946814
phenyl 2-phenoxybenzoate
CID 2471273
benzoic acid;2-phenoxybenzoic acid
CID 160712085
(3,4-dibenzoylnaphthalen-2-yl)-phenylmethanone
CID 67114355
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
N-[4-chloro-2-(2-phenoxybenzoyl)phenyl]formamide
CID 88886136
4-oxo-4-(2-phenoxyphenyl)butanoic acid
CID 11536339
2-phenoxy-N-phenylbenzamide
CID 3402306
[2-[(2,3-dimethylphenyl)methyl]phenyl]-(2-phenoxyphenyl)methanone
CID 67847920
CID 175042046
CID 175042046

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone (CID 174482851) is [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone is O=C(c1ccccc1Oc1ccccc1)c1cc2cc3ccccc3cc2c(C(=O)c2ccccc2Oc2ccccc2)c1C(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is LSHFYIFBUMQAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34O6/c54-51(41-26-12-15-29-46(41)57-38-20-4-1-5-21-38)45-34-37-32-35-18-10-11-19-36(35)33-44(37)49(52(55)42-27-13-16-30-47(42)58-39-22-6-2-7-23-39)50(45)53(56)43-28-14-17-31-48(43)59-40-24-8-3-9-25-40/h1-34H.
What are the key properties of [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone?
[3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 766.85 g/mol, XLogP of 13.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2-phenoxybenzoyl)anthracen-2-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 174482851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).