1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid

C28H30BBrO3 — CID 161089691

IUPAC1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid
SMILESCC.COc1ccc(B(O)O)c(-c2ccccc2)c1.Cc1ccc(Br)c(-c2ccccc2)c1
InChIInChI=1S/C13H13BO3.C13H11Br.C2H6/c1-17-11-7-8-13(14(15)16)12(9-11)10-5-3-2-4-6-10;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-2/h2-9,15-16H,1H3;2-9H,1H3;1-2H3
InChIKeyUGZWFOFXBWYVIB-UHFFFAOYSA-N
MW505.26 g/mol
LogP6.49
Rot. Bonds4

About 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid

1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid (PubChem CID 161089691) has the molecular formula C28H30BBrO3 and a molecular weight of 505.26 g/mol. Its IUPAC name is 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid
PubChem CID161089691
Molecular FormulaC28H30BBrO3
Molecular Weight505.26 g/mol
Exact Mass504.15
IUPAC Name1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid
SMILESCC.COc1ccc(B(O)O)c(-c2ccccc2)c1.Cc1ccc(Br)c(-c2ccccc2)c1
InChIInChI=1S/C13H13BO3.C13H11Br.C2H6/c1-17-11-7-8-13(14(15)16)12(9-11)10-5-3-2-4-6-10;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-2/h2-9,15-16H,1H3;2-9H,1H3;1-2H3
InChIKeyUGZWFOFXBWYVIB-UHFFFAOYSA-N
XLogP6.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.26
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(4-methylphenyl)-2-phenylbenzene
CID 70958469
4-methoxy-1-[4-(4-methylphenyl)phenoxy]-2-phenylbenzene
CID 23542258
6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]
CID 118316397
2-bromo-7-(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;2-(4-methoxy-2-phenylphenyl)-9,9-dimethyl-7-(2-phenylphenyl)fluorene;(2-phenylphenyl)boronic acid
CID 161359304
4-methoxy-2-phenyl-1-propan-2-ylbenzene
CID 118344819
1-bromo-4-methyl-2-phenylbenzene;but-3-en-2-one;cumene
CID 177034851
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
2-methoxy-6-methylfluoren-9-one
CID 169198654
2-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
1,3-bis(2-bromophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)benzene
CID 101257502
(R)-(2-bromo-5-methoxyphenyl)-phenylmethanol
CID 124575991

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid?
The IUPAC name of 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid (CID 161089691) is 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid.
What is the SMILES notation for 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid?
The canonical SMILES for 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid is CC.COc1ccc(B(O)O)c(-c2ccccc2)c1.Cc1ccc(Br)c(-c2ccccc2)c1.
What is the InChIKey of 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid?
The InChIKey is UGZWFOFXBWYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO3.C13H11Br.C2H6/c1-17-11-7-8-13(14(15)16)12(9-11)10-5-3-2-4-6-10;1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11;1-2/h2-9,15-16H,1H3;2-9H,1H3;1-2H3.
What are the key properties of 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid?
1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid has a molecular weight of 505.26 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methyl-2-phenylbenzene;ethane;(4-methoxy-2-phenylphenyl)boronic acid is sourced from PubChem (CID 161089691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).