lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

C96H162B5Br4ClLiO18PS — CID 159638090

About lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol (PubChem CID 159638090) has the molecular formula C96H162B5Br4ClLiO18PS and a molecular weight of 2084.45 g/mol. Its IUPAC name is lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

• Compound Name: lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• PubChem CID: 159638090
• Molecular Formula: C96H162B5Br4ClLiO18PS
• Molecular Weight: 2084.45 g/mol
• Exact Mass: 2079.83
• IUPAC Name: lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• SMILES: BrP(Br)Br.C.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)[C@H]1C2.COc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1.COc1ccc(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.COc1ccc(CBr)cc1.COc1ccc(CO)cc1.COc1ccc(C[C@H](Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.[2H]CS.[H-].[Li+]
• InChI: InChI=1S/C19H26BClO3.C18H25BO3.C14H21BO3.C12H24B2O4.C10H18O2.C8H9BrO.C8H10O2.CH4S.6CH4.Br3P.Li.H/c1-18(2)13-10-15(18)19(3)16(11-13)23-20(24-19)17(21)9-12-5-7-14(22-4)8-6-12;1-17(2)13-9-15(17)18(3)16(10-13)21-19(22-18)11-12-5-7-14(20-4)8-6-12;1-13(2)14(3,4)18-15(17-13)10-11-6-8-12(16-5)9-7-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2)6-4-7(9)10(3,12)8(11)5-6;2*1-10-8-4-2-7(6-9)3-5-8;1-2;;;;;;;1-4(2)3;;/h5-8,13,15-17H,9-11H2,1-4H3;5-8,13,15-16H,9-11H2,1-4H3;6-9H,10H2,1-5H3;1-8H3;6-8,11-12H,4-5H2,1-3H3;2-5H,6H2,1H3;2-5,9H,6H2,1H3;2H,1H3;6*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t13-,15-,16+,17-,19-;13-,15-,16+,18-;;;6-,7-,8+,10-;;;;;;;;;;;;/m00..0............/s1/i;;;;;;;1D
• InChIKey: KNKWLOAKIQTEBY-LZEZHFHSSA-N
• XLogP: 22.56
• TPSA: 199.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.45
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?

The IUPAC name of lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol (CID 159638090) is lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol.

What is the SMILES notation for lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?

The canonical SMILES for lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol is BrP(Br)Br.C.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)[C@H]1C2.COc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1.COc1ccc(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.COc1ccc(CBr)cc1.COc1ccc(CO)cc1.COc1ccc(C[C@H](Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.[2H]CS.[H-].[Li+].

What is the InChIKey of lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?

The InChIKey is KNKWLOAKIQTEBY-LZEZHFHSSA-N. The full InChI is InChI=1S/C19H26BClO3.C18H25BO3.C14H21BO3.C12H24B2O4.C10H18O2.C8H9BrO.C8H10O2.CH4S.6CH4.Br3P.Li.H/c1-18(2)13-10-15(18)19(3)16(11-13)23-20(24-19)17(21)9-12-5-7-14(22-4)8-6-12;1-17(2)13-9-15(17)18(3)16(10-13)21-19(22-18)11-12-5-7-14(20-4)8-6-12;1-13(2)14(3,4)18-15(17-13)10-11-6-8-12(16-5)9-7-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2)6-4-7(9)10(3,12)8(11)5-6;2*1-10-8-4-2-7(6-9)3-5-8;1-2;;;;;;;1-4(2)3;;/h5-8,13,15-17H,9-11H2,1-4H3;5-8,13,15-16H,9-11H2,1-4H3;6-9H,10H2,1-5H3;1-8H3;6-8,11-12H,4-5H2,1-3H3;2-5H,6H2,1H3;2-5,9H,6H2,1H3;2H,1H3;6*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t13-,15-,16+,17-,19-;13-,15-,16+,18-;;;6-,7-,8+,10-;;;;;;;;;;;;/m00..0............/s1/i;;;;;;;1D;;;;;;;;;.

What are the key properties of lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol?

lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 2084.45 g/mol, XLogP of 22.56, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(bromomethyl)-4-methoxybenzene;(1S,2S,6R,8S)-4-[(1R)-1-chloro-2-(4-methoxyphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;deuteriomethanethiol;hydride;methane;(4-methoxyphenyl)methanol;2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(1S,2S,6R,8S)-4-[(4-methoxyphenyl)methyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tribromophosphane;(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 159638090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).