2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene

C48H34O3 — CID 172810146

IUPAC2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene
SMILESc1ccc(Oc2c(Oc3cccc(-c4ccccc4-c4ccccc4)c3Oc3ccccc3)cccc2-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C48H34O3/c1-5-19-35(20-6-1)39-27-13-15-29-41(39)43-31-17-33-45(47(43)49-37-23-9-3-10-24-37)51-46-34-18-32-44(48(46)50-38-25-11-4-12-26-38)42-30-16-14-28-40(42)36-21-7-2-8-22-36/h1-34H
InChIKeySBGIPNTVYHXOTM-UHFFFAOYSA-N
MW658.80 g/mol
LogP13.73
Rot. Bonds10

About 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene

2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene (PubChem CID 172810146) has the molecular formula C48H34O3 and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene.

Molecular Properties

Compound Name2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene
PubChem CID172810146
Molecular FormulaC48H34O3
Molecular Weight658.80 g/mol
Exact Mass658.25
IUPAC Name2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene
SMILESc1ccc(Oc2c(Oc3cccc(-c4ccccc4-c4ccccc4)c3Oc3ccccc3)cccc2-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C48H34O3/c1-5-19-35(20-6-1)39-27-13-15-29-41(39)43-31-17-33-45(47(43)49-37-23-9-3-10-24-37)51-46-34-18-32-44(48(46)50-38-25-11-4-12-26-38)42-30-16-14-28-40(42)36-21-7-2-8-22-36/h1-34H
InChIKeySBGIPNTVYHXOTM-UHFFFAOYSA-N
XLogP13.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene?
The IUPAC name of 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene (CID 172810146) is 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene.
What is the SMILES notation for 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene?
The canonical SMILES for 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene is c1ccc(Oc2c(Oc3cccc(-c4ccccc4-c4ccccc4)c3Oc3ccccc3)cccc2-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene?
The InChIKey is SBGIPNTVYHXOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O3/c1-5-19-35(20-6-1)39-27-13-15-29-41(39)43-31-17-33-45(47(43)49-37-23-9-3-10-24-37)51-46-34-18-32-44(48(46)50-38-25-11-4-12-26-38)42-30-16-14-28-40(42)36-21-7-2-8-22-36/h1-34H.
What are the key properties of 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene?
2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene has a molecular weight of 658.80 g/mol, XLogP of 13.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene is sourced from PubChem (CID 172810146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).