3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene

C42H29BrO2 — CID 118220023

IUPAC3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene
SMILESBrc1c(Oc2ccc(-c3ccccc3)cc2)c(-c2ccccc2)cc(-c2ccccc2)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C42H29BrO2/c43-40-41(44-36-25-21-32(22-26-36)30-13-5-1-6-14-30)38(34-17-9-3-10-18-34)29-39(35-19-11-4-12-20-35)42(40)45-37-27-23-33(24-28-37)31-15-7-2-8-16-31/h1-29H
InChIKeyFKGYFPBNMDUPCN-UHFFFAOYSA-N
MW645.60 g/mol
LogP12.70
Rot. Bonds8

About 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene

3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene (PubChem CID 118220023) has the molecular formula C42H29BrO2 and a molecular weight of 645.60 g/mol. Its IUPAC name is 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene.

Molecular Properties

Compound Name3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene
PubChem CID118220023
Molecular FormulaC42H29BrO2
Molecular Weight645.60 g/mol
Exact Mass644.14
IUPAC Name3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene
SMILESBrc1c(Oc2ccc(-c3ccccc3)cc2)c(-c2ccccc2)cc(-c2ccccc2)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C42H29BrO2/c43-40-41(44-36-25-21-32(22-26-36)30-13-5-1-6-14-30)38(34-17-9-3-10-18-34)29-39(35-19-11-4-12-20-35)42(40)45-37-27-23-33(24-28-37)31-15-7-2-8-16-31/h1-29H
InChIKeyFKGYFPBNMDUPCN-UHFFFAOYSA-N
XLogP12.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene?
The IUPAC name of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene (CID 118220023) is 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene.
What is the SMILES notation for 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene?
The canonical SMILES for 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene is Brc1c(Oc2ccc(-c3ccccc3)cc2)c(-c2ccccc2)cc(-c2ccccc2)c1Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene?
The InChIKey is FKGYFPBNMDUPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BrO2/c43-40-41(44-36-25-21-32(22-26-36)30-13-5-1-6-14-30)38(34-17-9-3-10-18-34)29-39(35-19-11-4-12-20-35)42(40)45-37-27-23-33(24-28-37)31-15-7-2-8-16-31/h1-29H.
What are the key properties of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene?
3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene has a molecular weight of 645.60 g/mol, XLogP of 12.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene is sourced from PubChem (CID 118220023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).