bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene

C66H55BrN2O3 — CID 160613104

IUPACbromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene
SMILESBrc1ccccc1.C.COc1ccc(/C(=C(/C#N)c2ccccc2)c2ccccc2)cc1.COc1ccc(C#Cc2ccccc2)cc1.COc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H17NO.C15H12O.C6H5Br.CH4/c1-24-20-14-12-17(13-15-20)21(16-23)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-24-20-14-12-19(13-15-20)22(18-10-6-3-7-11-18)21(16-23)17-8-4-2-5-9-17;1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;7-6-4-2-1-3-5-6;/h2*2-15H,1H3;2-6,9-12H,1H3;1-5H;1H4/b;22-21-;;;
InChIKeyRFSSUUTXTVUODE-KWYKAYPJSA-N
MW1004.08 g/mol
LogP16.54
Rot. Bonds9

About bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene

bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene (PubChem CID 160613104) has the molecular formula C66H55BrN2O3 and a molecular weight of 1004.08 g/mol. Its IUPAC name is bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene.

Molecular Properties

Compound Namebromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene
PubChem CID160613104
Molecular FormulaC66H55BrN2O3
Molecular Weight1004.08 g/mol
Exact Mass1002.34
IUPAC Namebromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene
SMILESBrc1ccccc1.C.COc1ccc(/C(=C(/C#N)c2ccccc2)c2ccccc2)cc1.COc1ccc(C#Cc2ccccc2)cc1.COc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H17NO.C15H12O.C6H5Br.CH4/c1-24-20-14-12-17(13-15-20)21(16-23)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-24-20-14-12-19(13-15-20)22(18-10-6-3-7-11-18)21(16-23)17-8-4-2-5-9-17;1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;7-6-4-2-1-3-5-6;/h2*2-15H,1H3;2-6,9-12H,1H3;1-5H;1H4/b;22-21-;;;
InChIKeyRFSSUUTXTVUODE-KWYKAYPJSA-N
XLogP16.54
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.08
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene?
The IUPAC name of bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene (CID 160613104) is bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene.
What is the SMILES notation for bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene?
The canonical SMILES for bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene is Brc1ccccc1.C.COc1ccc(/C(=C(/C#N)c2ccccc2)c2ccccc2)cc1.COc1ccc(C#Cc2ccccc2)cc1.COc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene?
The InChIKey is RFSSUUTXTVUODE-KWYKAYPJSA-N. The full InChI is InChI=1S/2C22H17NO.C15H12O.C6H5Br.CH4/c1-24-20-14-12-17(13-15-20)21(16-23)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-24-20-14-12-19(13-15-20)22(18-10-6-3-7-11-18)21(16-23)17-8-4-2-5-9-17;1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13;7-6-4-2-1-3-5-6;/h2*2-15H,1H3;2-6,9-12H,1H3;1-5H;1H4/b;22-21-;;;.
What are the key properties of bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene?
bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene has a molecular weight of 1004.08 g/mol, XLogP of 16.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene is sourced from PubChem (CID 160613104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).