2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine

C56H66BBr2N4O5P — CID 162095628

IUPAC2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine
SMILESBrc1cnc(Br)cn1.C.COc1cccc(-c2cnc(-c3cccc(C)c3)cn2)c1.COc1cccc(B(O)O)c1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35OP.C18H16N2O.C7H9BO3.C4H2Br2N2.CH4/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-13-5-3-6-14(9-13)17-11-20-18(12-19-17)15-7-4-8-16(10-15)21-2;1-11-7-4-2-3-6(5-7)8(9)10;5-3-1-7-4(6)2-8-3;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;3-12H,1-2H3;2-5,9-10H,1H3;1-2H;1H4
InChIKeyZEFBYNZHPHGTEY-UHFFFAOYSA-N
MW1076.76 g/mol
LogP13.58
Rot. Bonds10

About 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine

2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine (PubChem CID 162095628) has the molecular formula C56H66BBr2N4O5P and a molecular weight of 1076.76 g/mol. Its IUPAC name is 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine.

Molecular Properties

Compound Name2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine
PubChem CID162095628
Molecular FormulaC56H66BBr2N4O5P
Molecular Weight1076.76 g/mol
Exact Mass1074.32
IUPAC Name2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine
SMILESBrc1cnc(Br)cn1.C.COc1cccc(-c2cnc(-c3cccc(C)c3)cn2)c1.COc1cccc(B(O)O)c1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35OP.C18H16N2O.C7H9BO3.C4H2Br2N2.CH4/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-13-5-3-6-14(9-13)17-11-20-18(12-19-17)15-7-4-8-16(10-15)21-2;1-11-7-4-2-3-6(5-7)8(9)10;5-3-1-7-4(6)2-8-3;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;3-12H,1-2H3;2-5,9-10H,1H3;1-2H;1H4
InChIKeyZEFBYNZHPHGTEY-UHFFFAOYSA-N
XLogP13.58
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.76
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine?
The IUPAC name of 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine (CID 162095628) is 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine.
What is the SMILES notation for 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine?
The canonical SMILES for 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine is Brc1cnc(Br)cn1.C.COc1cccc(-c2cnc(-c3cccc(C)c3)cn2)c1.COc1cccc(B(O)O)c1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine?
The InChIKey is ZEFBYNZHPHGTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35OP.C18H16N2O.C7H9BO3.C4H2Br2N2.CH4/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-13-5-3-6-14(9-13)17-11-20-18(12-19-17)15-7-4-8-16(10-15)21-2;1-11-7-4-2-3-6(5-7)8(9)10;5-3-1-7-4(6)2-8-3;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;3-12H,1-2H3;2-5,9-10H,1H3;1-2H;1H4.
What are the key properties of 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine?
2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine has a molecular weight of 1076.76 g/mol, XLogP of 13.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromopyrazine;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;methane;(3-methoxyphenyl)boronic acid;2-(3-methoxyphenyl)-5-(3-methylphenyl)pyrazine is sourced from PubChem (CID 162095628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).