lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

C113H163BBr2Cl4F3LiO20Si5 — CID 162095728

About lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one

lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one (PubChem CID 162095728) has the molecular formula C113H163BBr2Cl4F3LiO20Si5 and a molecular weight of 2364.36 g/mol. Its IUPAC name is lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one.

Molecular Properties

• Compound Name: lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
• PubChem CID: 162095728
• Molecular Formula: C113H163BBr2Cl4F3LiO20Si5
• Molecular Weight: 2364.36 g/mol
• Exact Mass: 2358.83
• IUPAC Name: lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
• SMILES: C1CCOC1.CCOCC.CC[SiH](CC)CC.C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.FB(F)F.O=C(c1ccc(C2CC2)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc(C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C23H27ClO6.C22H25ClO5.C18H42O6Si4.C16H12BrClO.C16H14BrCl.C6H16Si.C4H8O.C4H10O.C4H9.BF3.Li/c1-29-23(22(28)21(27)20(26)19(12-25)30-23)17-8-9-18(24)16(11-17)10-13-2-4-14(5-3-13)15-6-7-15;23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;17-13-7-8-15(18)14(9-13)16(19)12-5-3-11(4-6-12)10-1-2-10;17-15-7-8-16(18)14(10-15)9-11-1-3-12(4-2-11)13-5-6-13;1-4-7(5-2)6-3;1-2-4-5-3-1;1-3-5-4-2;1-3-4-2;2-1(3)4;/h2-5,8-9,11,15,19-22,25-28H,6-7,10,12H2,1H3;1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;14-17H,13H2,1-12H3;3-10H,1-2H2;1-4,7-8,10,13H,5-6,9H2;7H,4-6H2,1-3H3;1-4H2;3-4H2,1-2H3;1,3-4H2,2H3;;/q;;;;;;;;-1;;+1/t19-,20-,21+,22-,23?;18-,19-,20+,21-,22+;14-,15-,16+,17-;;;;;;;;/m111......../s1/i10D2;9D2;;;9D2
• InChIKey: BRBLYTGRMAGICU-UPTDPVTCSA-N
• XLogP: 23.23
• TPSA: 288.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2364.36
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?

The IUPAC name of lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one (CID 162095728) is lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one.

What is the SMILES notation for lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?

The canonical SMILES for lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one is C1CCOC1.CCOCC.CC[SiH](CC)CC.C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.FB(F)F.O=C(c1ccc(C2CC2)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc(C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?

The InChIKey is BRBLYTGRMAGICU-UPTDPVTCSA-N. The full InChI is InChI=1S/C23H27ClO6.C22H25ClO5.C18H42O6Si4.C16H12BrClO.C16H14BrCl.C6H16Si.C4H8O.C4H10O.C4H9.BF3.Li/c1-29-23(22(28)21(27)20(26)19(12-25)30-23)17-8-9-18(24)16(11-17)10-13-2-4-14(5-3-13)15-6-7-15;23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;17-13-7-8-15(18)14(9-13)16(19)12-5-3-11(4-6-12)10-1-2-10;17-15-7-8-16(18)14(10-15)9-11-1-3-12(4-2-11)13-5-6-13;1-4-7(5-2)6-3;1-2-4-5-3-1;1-3-5-4-2;1-3-4-2;2-1(3)4;/h2-5,8-9,11,15,19-22,25-28H,6-7,10,12H2,1H3;1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;14-17H,13H2,1-12H3;3-10H,1-2H2;1-4,7-8,10,13H,5-6,9H2;7H,4-6H2,1-3H3;1-4H2;3-4H2,1-2H3;1,3-4H2,2H3;;/q;;;;;;;;-1;;+1/t19-,20-,21+,22-,23?;18-,19-,20+,21-,22+;14-,15-,16+,17-;;;;;;;;/m111......../s1/i10D2;9D2;;;9D2;;;;;;.

What are the key properties of lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one?

lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one has a molecular weight of 2364.36 g/mol, XLogP of 23.23, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-bromo-1-chloro-2-[(4-cyclopropylphenyl)-dideuteriomethyl]benzene;(5-bromo-2-chlorophenyl)-(4-cyclopropylphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;ethoxyethane;oxolane;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one is sourced from PubChem (CID 162095728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).