(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane

C50H47BrF3N3O6SSi — CID 159493961

IUPAC(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.C#Cc1ccc(CO)cc1.C#Cc1ccc(CO)cc1.C#Cc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1.OCc1ccc(Br)cc1
InChIInChI=1S/C20H14F3N3O3S.2C9H8O.C7H7BrO.C5H10Si/c1-3-13-4-6-14(7-5-13)11-26-12-15(8-9-18(26)27)16-10-17(20(21,22)23)25-19(24-16)30(2,28)29;2*1-2-8-3-5-9(7-10)6-4-8;8-7-3-1-6(5-9)2-4-7;1-5-6(2,3)4/h1,4-10,12H,11H2,2H3;2*1,3-6,10H,7H2;1-4,9H,5H2;1H,2-4H3
InChIKeyLYNUSYPVKUJTOE-UHFFFAOYSA-N
MW982.99 g/mol
LogP8.52
Rot. Bonds7

About (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane

(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane (PubChem CID 159493961) has the molecular formula C50H47BrF3N3O6SSi and a molecular weight of 982.99 g/mol. Its IUPAC name is (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane.

Molecular Properties

Compound Name(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane
PubChem CID159493961
Molecular FormulaC50H47BrF3N3O6SSi
Molecular Weight982.99 g/mol
Exact Mass981.21
IUPAC Name(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.C#Cc1ccc(CO)cc1.C#Cc1ccc(CO)cc1.C#Cc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1.OCc1ccc(Br)cc1
InChIInChI=1S/C20H14F3N3O3S.2C9H8O.C7H7BrO.C5H10Si/c1-3-13-4-6-14(7-5-13)11-26-12-15(8-9-18(26)27)16-10-17(20(21,22)23)25-19(24-16)30(2,28)29;2*1-2-8-3-5-9(7-10)6-4-8;8-7-3-1-6(5-9)2-4-7;1-5-6(2,3)4/h1,4-10,12H,11H2,2H3;2*1,3-6,10H,7H2;1-4,9H,5H2;1H,2-4H3
InChIKeyLYNUSYPVKUJTOE-UHFFFAOYSA-N
XLogP8.52
TPSA142.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.99
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane?
The IUPAC name of (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane (CID 159493961) is (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane.
What is the SMILES notation for (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane?
The canonical SMILES for (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane is C#C[Si](C)(C)C.C#Cc1ccc(CO)cc1.C#Cc1ccc(CO)cc1.C#Cc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1.OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane?
The InChIKey is LYNUSYPVKUJTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S.2C9H8O.C7H7BrO.C5H10Si/c1-3-13-4-6-14(7-5-13)11-26-12-15(8-9-18(26)27)16-10-17(20(21,22)23)25-19(24-16)30(2,28)29;2*1-2-8-3-5-9(7-10)6-4-8;8-7-3-1-6(5-9)2-4-7;1-5-6(2,3)4/h1,4-10,12H,11H2,2H3;2*1,3-6,10H,7H2;1-4,9H,5H2;1H,2-4H3.
What are the key properties of (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane?
(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane has a molecular weight of 982.99 g/mol, XLogP of 8.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane is sourced from PubChem (CID 159493961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).