2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene

C58H55BrO2 — CID 163444820

IUPAC2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene
SMILESCOc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1.COc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1Br
InChIInChI=1S/C29H27BrO.C29H28O/c1-29(2,3)23-18-24(20-11-7-5-8-12-20)28(22-15-16-27(31-4)26(30)17-22)25(19-23)21-13-9-6-10-14-21;1-29(2,3)24-19-26(21-11-7-5-8-12-21)28(23-15-17-25(30-4)18-16-23)27(20-24)22-13-9-6-10-14-22/h5-19H,1-4H3;5-20H,1-4H3
InChIKeyBBPRERDHDQSAGZ-UHFFFAOYSA-N
MW863.98 g/mol
LogP16.75
Rot. Bonds8

About 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene

2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene (PubChem CID 163444820) has the molecular formula C58H55BrO2 and a molecular weight of 863.98 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene
PubChem CID163444820
Molecular FormulaC58H55BrO2
Molecular Weight863.98 g/mol
Exact Mass862.34
IUPAC Name2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene
SMILESCOc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1.COc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1Br
InChIInChI=1S/C29H27BrO.C29H28O/c1-29(2,3)23-18-24(20-11-7-5-8-12-20)28(22-15-16-27(31-4)26(30)17-22)25(19-23)21-13-9-6-10-14-21;1-29(2,3)24-19-26(21-11-7-5-8-12-21)28(23-15-17-25(30-4)18-16-23)27(20-24)22-13-9-6-10-14-22/h5-19H,1-4H3;5-20H,1-4H3
InChIKeyBBPRERDHDQSAGZ-UHFFFAOYSA-N
XLogP16.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.98
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-3-(4-methoxyphenyl)-4-phenylpyran-2-one
CID 162397116
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
3,4-bis(4-methoxyphenyl)-6-phenylbenzene-1,2-diamine
CID 87111772
2-bromo-1-methoxy-4-phenylbenzene;2-bromo-4-phenylphenol
CID 158310108
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759
2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
CID 59002256
1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
CID 102110780
5-(4-methoxyphenyl)-4,7-diphenyl-2,3-dihydro-1H-indene
CID 53473730
1,3-bis(2-bromophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)benzene
CID 101257502
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
1-tert-butyl-2-(4-methoxyphenyl)benzene
CID 58663059
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene (CID 163444820) is 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene is COc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1.COc1ccc(-c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene?
The InChIKey is BBPRERDHDQSAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrO.C29H28O/c1-29(2,3)23-18-24(20-11-7-5-8-12-20)28(22-15-16-27(31-4)26(30)17-22)25(19-23)21-13-9-6-10-14-21;1-29(2,3)24-19-26(21-11-7-5-8-12-21)28(23-15-17-25(30-4)18-16-23)27(20-24)22-13-9-6-10-14-22/h5-19H,1-4H3;5-20H,1-4H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene?
2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene has a molecular weight of 863.98 g/mol, XLogP of 16.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-5-tert-butyl-1,3-diphenylbenzene;5-tert-butyl-2-(4-methoxyphenyl)-1,3-diphenylbenzene is sourced from PubChem (CID 163444820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).