[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone

C64H74O5 — CID 175236148

IUPAC[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone
SMILESCCCCCCCCCCCCc1ccc(Oc2ccc(CCCCCCCCCCCC)c(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C64H74O5/c1-3-5-7-9-11-13-15-17-19-25-35-49-45-47-55(59(63(67)53-41-31-23-32-42-53)57(49)61(65)51-37-27-21-28-38-51)69-56-48-46-50(36-26-20-18-16-14-12-10-8-6-4-2)58(62(66)52-39-29-22-30-40-52)60(56)64(68)54-43-33-24-34-44-54/h21-24,27-34,37-48H,3-20,25-26,35-36H2,1-2H3
InChIKeyYBIVBCLKXIGITK-UHFFFAOYSA-N
MW923.29 g/mol
LogP17.33
Rot. Bonds32

About [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone

[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone (PubChem CID 175236148) has the molecular formula C64H74O5 and a molecular weight of 923.29 g/mol. Its IUPAC name is [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone
PubChem CID175236148
Molecular FormulaC64H74O5
Molecular Weight923.29 g/mol
Exact Mass922.55
IUPAC Name[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone
SMILESCCCCCCCCCCCCc1ccc(Oc2ccc(CCCCCCCCCCCC)c(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C64H74O5/c1-3-5-7-9-11-13-15-17-19-25-35-49-45-47-55(59(63(67)53-41-31-23-32-42-53)57(49)61(65)51-37-27-21-28-38-51)69-56-48-46-50(36-26-20-18-16-14-12-10-8-6-4-2)58(62(66)52-39-29-22-30-40-52)60(56)64(68)54-43-33-24-34-44-54/h21-24,27-34,37-48H,3-20,25-26,35-36H2,1-2H3
InChIKeyYBIVBCLKXIGITK-UHFFFAOYSA-N
XLogP17.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.29
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-tridecylphenyl)methanone
CID 159151783
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
2-decyl-6-methoxybenzoic acid
CID 20757679
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one
CID 175136578
(2-hexylphenyl)-(4-phenylphenyl)methanone
CID 151469512

Frequently Asked Questions

What is the IUPAC name of [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone?
The IUPAC name of [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone (CID 175236148) is [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone.
What is the SMILES notation for [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone?
The canonical SMILES for [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone is CCCCCCCCCCCCc1ccc(Oc2ccc(CCCCCCCCCCCC)c(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C(=O)c1ccccc1.
What is the InChIKey of [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone?
The InChIKey is YBIVBCLKXIGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74O5/c1-3-5-7-9-11-13-15-17-19-25-35-49-45-47-55(59(63(67)53-41-31-23-32-42-53)57(49)61(65)51-37-27-21-28-38-51)69-56-48-46-50(36-26-20-18-16-14-12-10-8-6-4-2)58(62(66)52-39-29-22-30-40-52)60(56)64(68)54-43-33-24-34-44-54/h21-24,27-34,37-48H,3-20,25-26,35-36H2,1-2H3.
What are the key properties of [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone?
[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone has a molecular weight of 923.29 g/mol, XLogP of 17.33, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone is sourced from PubChem (CID 175236148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).