7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene

C38H62O2 — CID 154126549

IUPAC7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
SMILESCCCCCCC(CCCCCC)(OOC(CCCCCC)(CCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H62O2/c1-5-9-13-23-31-37(32-24-14-10-6-2,35-27-19-17-20-28-35)39-40-38(33-25-15-11-7-3,34-26-16-12-8-4)36-29-21-18-22-30-36/h17-22,27-30H,5-16,23-26,31-34H2,1-4H3
InChIKeyJQSYXLJHTLAKSZ-UHFFFAOYSA-N
MW550.91 g/mol
LogP12.61
Rot. Bonds25

About 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene

7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene (PubChem CID 154126549) has the molecular formula C38H62O2 and a molecular weight of 550.91 g/mol. Its IUPAC name is 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene.

Molecular Properties

Compound Name7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
PubChem CID154126549
Molecular FormulaC38H62O2
Molecular Weight550.91 g/mol
Exact Mass550.47
IUPAC Name7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
SMILESCCCCCCC(CCCCCC)(OOC(CCCCCC)(CCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H62O2/c1-5-9-13-23-31-37(32-24-14-10-6-2,35-27-19-17-20-28-35)39-40-38(33-25-15-11-7-3,34-26-16-12-8-4)36-29-21-18-22-30-36/h17-22,27-30H,5-16,23-26,31-34H2,1-4H3
InChIKeyJQSYXLJHTLAKSZ-UHFFFAOYSA-N
XLogP12.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene
CID 175374768
2-ethoxy-2-phenyldecan-1-ol
CID 66778528
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-difluoroheptylbenzene
CID 12070547
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
1,1-diphenylhexan-1-amine
CID 20568221
2-phenyldecan-2-amine
CID 63408050
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
2-fluoro-2-phenyldodecan-1-amine
CID 115918070

Frequently Asked Questions

What is the IUPAC name of 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene?
The IUPAC name of 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene (CID 154126549) is 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene.
What is the SMILES notation for 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene?
The canonical SMILES for 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene is CCCCCCC(CCCCCC)(OOC(CCCCCC)(CCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene?
The InChIKey is JQSYXLJHTLAKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O2/c1-5-9-13-23-31-37(32-24-14-10-6-2,35-27-19-17-20-28-35)39-40-38(33-25-15-11-7-3,34-26-16-12-8-4)36-29-21-18-22-30-36/h17-22,27-30H,5-16,23-26,31-34H2,1-4H3.
What are the key properties of 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene?
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene has a molecular weight of 550.91 g/mol, XLogP of 12.61, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene is sourced from PubChem (CID 154126549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).