4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol

C29H25Br3O3 — CID 42618092

IUPAC4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol
SMILESCC(C)(c1ccc(C(C)(c2ccc(O)c(Br)c2)c2ccc(O)c(Br)c2)cc1)c1ccc(O)c(Br)c1
InChIInChI=1S/C29H25Br3O3/c1-28(2,19-8-11-25(33)22(30)14-19)17-4-6-18(7-5-17)29(3,20-9-12-26(34)23(31)15-20)21-10-13-27(35)24(32)16-21/h4-16,33-35H,1-3H3
InChIKeyDVHKXJQBUOUBPY-UHFFFAOYSA-N
MW661.23 g/mol
LogP8.77
Rot. Bonds5

About 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol

4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol (PubChem CID 42618092) has the molecular formula C29H25Br3O3 and a molecular weight of 661.23 g/mol. Its IUPAC name is 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol.

Molecular Properties

Compound Name4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol
PubChem CID42618092
Molecular FormulaC29H25Br3O3
Molecular Weight661.23 g/mol
Exact Mass657.94
IUPAC Name4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol
SMILESCC(C)(c1ccc(C(C)(c2ccc(O)c(Br)c2)c2ccc(O)c(Br)c2)cc1)c1ccc(O)c(Br)c1
InChIInChI=1S/C29H25Br3O3/c1-28(2,19-8-11-25(33)22(30)14-19)17-4-6-18(7-5-17)29(3,20-9-12-26(34)23(31)15-20)21-10-13-27(35)24(32)16-21/h4-16,33-35H,1-3H3
InChIKeyDVHKXJQBUOUBPY-UHFFFAOYSA-N
XLogP8.77
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.23
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol?
The IUPAC name of 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol (CID 42618092) is 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol.
What is the SMILES notation for 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol?
The canonical SMILES for 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol is CC(C)(c1ccc(C(C)(c2ccc(O)c(Br)c2)c2ccc(O)c(Br)c2)cc1)c1ccc(O)c(Br)c1.
What is the InChIKey of 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol?
The InChIKey is DVHKXJQBUOUBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br3O3/c1-28(2,19-8-11-25(33)22(30)14-19)17-4-6-18(7-5-17)29(3,20-9-12-26(34)23(31)15-20)21-10-13-27(35)24(32)16-21/h4-16,33-35H,1-3H3.
What are the key properties of 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol?
4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol has a molecular weight of 661.23 g/mol, XLogP of 8.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1,1-bis(3-bromo-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-2-bromophenol is sourced from PubChem (CID 42618092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).