1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene

C57H50Br2O6 — CID 10953161

IUPAC1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene
SMILESCOc1cc(CBr)c(-c2ccc(OCc3ccccc3)cc2CCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(Oc3ccc(CBr)cc3)c2)cc1OCc1ccccc1
InChIInChI=1S/C57H50Br2O6/c1-60-53-33-48(36-59)52(34-54(53)62-38-43-16-8-3-9-17-43)51-29-28-50(61-37-42-14-6-2-7-15-42)32-47(51)25-22-46-30-55(63-39-44-18-10-4-11-19-44)57(64-40-45-20-12-5-13-21-45)56(31-46)65-49-26-23-41(35-58)24-27-49/h2-21,23-24,26-34H,22,25,35-40H2,1H3
InChIKeyQSRXQMOUBUJDSO-UHFFFAOYSA-N
MW990.83 g/mol
LogP15.05
Rot. Bonds21

About 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene

1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene (PubChem CID 10953161) has the molecular formula C57H50Br2O6 and a molecular weight of 990.83 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene
PubChem CID10953161
Molecular FormulaC57H50Br2O6
Molecular Weight990.83 g/mol
Exact Mass988.20
IUPAC Name1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene
SMILESCOc1cc(CBr)c(-c2ccc(OCc3ccccc3)cc2CCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(Oc3ccc(CBr)cc3)c2)cc1OCc1ccccc1
InChIInChI=1S/C57H50Br2O6/c1-60-53-33-48(36-59)52(34-54(53)62-38-43-16-8-3-9-17-43)51-29-28-50(61-37-42-14-6-2-7-15-42)32-47(51)25-22-46-30-55(63-39-44-18-10-4-11-19-44)57(64-40-45-20-12-5-13-21-45)56(31-46)65-49-26-23-41(35-58)24-27-49/h2-21,23-24,26-34H,22,25,35-40H2,1H3
InChIKeyQSRXQMOUBUJDSO-UHFFFAOYSA-N
XLogP15.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.83
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene with MolForge

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Related Compounds

1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene
CID 11103292
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
1-(bromomethyl)-4-(2-methoxyphenoxy)benzene
CID 107087191
1,2-dimethoxy-4-[[2-(2-phenylethyl)phenoxy]methyl]benzene
CID 24807987
N-methyl-3-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-amine
CID 170120843
5-(bromomethyl)-1,3-bis(phenylmethoxy)-2-propan-2-ylbenzene
CID 165177480
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
2-[4,5-dimethoxy-2-[5-(methoxymethoxy)-4-phenylmethoxy-2-[2-tri(propan-2-yl)silyloxyethyl]phenyl]phenyl]ethanol
CID 11192913
1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene
CID 53483706
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene (CID 10953161) is 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene is COc1cc(CBr)c(-c2ccc(OCc3ccccc3)cc2CCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(Oc3ccc(CBr)cc3)c2)cc1OCc1ccccc1.
What is the InChIKey of 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene?
The InChIKey is QSRXQMOUBUJDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50Br2O6/c1-60-53-33-48(36-59)52(34-54(53)62-38-43-16-8-3-9-17-43)51-29-28-50(61-37-42-14-6-2-7-15-42)32-47(51)25-22-46-30-55(63-39-44-18-10-4-11-19-44)57(64-40-45-20-12-5-13-21-45)56(31-46)65-49-26-23-41(35-58)24-27-49/h2-21,23-24,26-34H,22,25,35-40H2,1H3.
What are the key properties of 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene?
1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene has a molecular weight of 990.83 g/mol, XLogP of 15.05, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-[2-[2-[3-[4-(bromomethyl)phenoxy]-4,5-bis(phenylmethoxy)phenyl]ethyl]-4-phenylmethoxyphenyl]-5-methoxy-4-phenylmethoxybenzene is sourced from PubChem (CID 10953161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).