2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene

C38H44Br2O4 — CID 101253493

IUPAC2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2c(CBr)c(-c3cc(C(C)(C)C)c(OC)c(-c4ccc(OC)cc4)c3CBr)cc(C(C)(C)C)c2OC)cc1
InChIInChI=1S/C38H44Br2O4/c1-37(2,3)31-19-27(29(21-39)33(35(31)43-9)23-11-15-25(41-7)16-12-23)28-20-32(38(4,5)6)36(44-10)34(30(28)22-40)24-13-17-26(42-8)18-14-24/h11-20H,21-22H2,1-10H3
InChIKeyFKKFMCNQFUZSMX-UHFFFAOYSA-N
MW724.57 g/mol
LogP11.11
Rot. Bonds9

About 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene

2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene (PubChem CID 101253493) has the molecular formula C38H44Br2O4 and a molecular weight of 724.57 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene
PubChem CID101253493
Molecular FormulaC38H44Br2O4
Molecular Weight724.57 g/mol
Exact Mass722.16
IUPAC Name2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2c(CBr)c(-c3cc(C(C)(C)C)c(OC)c(-c4ccc(OC)cc4)c3CBr)cc(C(C)(C)C)c2OC)cc1
InChIInChI=1S/C38H44Br2O4/c1-37(2,3)31-19-27(29(21-39)33(35(31)43-9)23-11-15-25(41-7)16-12-23)28-20-32(38(4,5)6)36(44-10)34(30(28)22-40)24-13-17-26(42-8)18-14-24/h11-20H,21-22H2,1-10H3
InChIKeyFKKFMCNQFUZSMX-UHFFFAOYSA-N
XLogP11.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.57
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene?
The IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene (CID 101253493) is 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene?
The canonical SMILES for 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene is COc1ccc(-c2c(CBr)c(-c3cc(C(C)(C)C)c(OC)c(-c4ccc(OC)cc4)c3CBr)cc(C(C)(C)C)c2OC)cc1.
What is the InChIKey of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene?
The InChIKey is FKKFMCNQFUZSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Br2O4/c1-37(2,3)31-19-27(29(21-39)33(35(31)43-9)23-11-15-25(41-7)16-12-23)28-20-32(38(4,5)6)36(44-10)34(30(28)22-40)24-13-17-26(42-8)18-14-24/h11-20H,21-22H2,1-10H3.
What are the key properties of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene?
2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene has a molecular weight of 724.57 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene is sourced from PubChem (CID 101253493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).