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

C48H48Br2O2 — CID 101253495

IUPAC2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene
SMILESCOc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC)c(-c3ccc(-c4ccccc4)cc3)c2CBr)c(CBr)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H48Br2O2/c1-47(2,3)41-27-37(39(29-49)43(45(41)51-7)35-23-19-33(20-24-35)31-15-11-9-12-16-31)38-28-42(48(4,5)6)46(52-8)44(40(38)30-50)36-25-21-34(22-26-36)32-17-13-10-14-18-32/h9-28H,29-30H2,1-8H3
InChIKeyZNLBRMXXTZXQJP-UHFFFAOYSA-N
MW816.72 g/mol
LogP14.42
Rot. Bonds9

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

2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene (PubChem CID 101253495) has the molecular formula C48H48Br2O2 and a molecular weight of 816.72 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene
PubChem CID101253495
Molecular FormulaC48H48Br2O2
Molecular Weight816.72 g/mol
Exact Mass814.20
IUPAC Name2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene
SMILESCOc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC)c(-c3ccc(-c4ccccc4)cc3)c2CBr)c(CBr)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H48Br2O2/c1-47(2,3)41-27-37(39(29-49)43(45(41)51-7)35-23-19-33(20-24-35)31-15-11-9-12-16-31)38-28-42(48(4,5)6)46(52-8)44(40(38)30-50)36-25-21-34(22-26-36)32-17-13-10-14-18-32/h9-28H,29-30H2,1-8H3
InChIKeyZNLBRMXXTZXQJP-UHFFFAOYSA-N
XLogP14.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.72
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

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
2-tert-butyl-1,4-diphenylnaphthalene
CID 10759331
6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-indene;ethane
CID 144649279
2-(bromomethyl)-1-[2-(bromomethyl)-3-(4-phenylphenyl)naphthalen-1-yl]-3-(4-phenylphenyl)naphthalene
CID 58898275
(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-3H-inden-1-yl)-chloro-dimethyl-λ4-sulfane
CID 144607670
6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium
CID 175061858
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
1-tert-butyl-2,4-diphenylbenzene;methane
CID 142588815
[2-[2-bis(4-phenylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] bis(4-phenylphenyl) phosphite
CID 140827254
6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 71230812
4-(bromomethyl)-1-methoxy-2-phenylbenzene
CID 143810171

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene?
The IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene (CID 101253495) is 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene?
The canonical SMILES for 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene is COc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC)c(-c3ccc(-c4ccccc4)cc3)c2CBr)c(CBr)c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene?
The InChIKey is ZNLBRMXXTZXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Br2O2/c1-47(2,3)41-27-37(39(29-49)43(45(41)51-7)35-23-19-33(20-24-35)31-15-11-9-12-16-31)38-28-42(48(4,5)6)46(52-8)44(40(38)30-50)36-25-21-34(22-26-36)32-17-13-10-14-18-32/h9-28H,29-30H2,1-8H3.
What are the key properties of 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene?
2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene has a molecular weight of 816.72 g/mol, XLogP of 14.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-phenylphenyl)benzene is sourced from PubChem (CID 101253495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).