1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene

C49H43BrO6 — CID 11967226

IUPAC1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene
SMILESBrCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C49H43BrO6/c50-30-41-21-44(55-35-42-23-46(51-31-37-13-5-1-6-14-37)28-47(24-42)52-32-38-15-7-2-8-16-38)27-45(22-41)56-36-43-25-48(53-33-39-17-9-3-10-18-39)29-49(26-43)54-34-40-19-11-4-12-20-40/h1-29H,30-36H2
InChIKeyWEIQDYRDUFADRJ-UHFFFAOYSA-N
MW807.78 g/mol
LogP12.06
Rot. Bonds19

About 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene

1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene (PubChem CID 11967226) has the molecular formula C49H43BrO6 and a molecular weight of 807.78 g/mol. Its IUPAC name is 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene.

Molecular Properties

Compound Name1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene
PubChem CID11967226
Molecular FormulaC49H43BrO6
Molecular Weight807.78 g/mol
Exact Mass806.22
IUPAC Name1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene
SMILESBrCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C49H43BrO6/c50-30-41-21-44(55-35-42-23-46(51-31-37-13-5-1-6-14-37)28-47(24-42)52-32-38-15-7-2-8-16-38)27-45(22-41)56-36-43-25-48(53-33-39-17-9-3-10-18-39)29-49(26-43)54-34-40-19-11-4-12-20-40/h1-29H,30-36H2
InChIKeyWEIQDYRDUFADRJ-UHFFFAOYSA-N
XLogP12.06
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.78
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene?
The IUPAC name of 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene (CID 11967226) is 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene.
What is the SMILES notation for 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene?
The canonical SMILES for 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene is BrCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.
What is the InChIKey of 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene?
The InChIKey is WEIQDYRDUFADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43BrO6/c50-30-41-21-44(55-35-42-23-46(51-31-37-13-5-1-6-14-37)28-47(24-42)52-32-38-15-7-2-8-16-38)27-45(22-41)56-36-43-25-48(53-33-39-17-9-3-10-18-39)29-49(26-43)54-34-40-19-11-4-12-20-40/h1-29H,30-36H2.
What are the key properties of 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene?
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene has a molecular weight of 807.78 g/mol, XLogP of 12.06, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(bromomethyl)benzene is sourced from PubChem (CID 11967226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).