lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride

C151H200AlBr5Cl5LiO40P4S5+2 — CID 158290367

About lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride

lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride (PubChem CID 158290367) has the molecular formula C151H200AlBr5Cl5LiO40P4S5+2 and a molecular weight of 3554.18 g/mol. Its IUPAC name is lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride.

Molecular Properties

• Compound Name: lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride
• PubChem CID: 158290367
• Molecular Formula: C151H200AlBr5Cl5LiO40P4S5+2
• Molecular Weight: 3554.18 g/mol
• Exact Mass: 3544.57
• IUPAC Name: lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride
• SMILES: C1=COCCC1.C1CCOC1.CCO.CO.COC(=O)[C@@H](O)c1ccccc1.COC(=O)[C@H](OC1CCCCO1)c1ccccc1.COc1c(CBr)cc(Br)cc1CBr.COc1c(COC[C@@H](O)c2ccccc2)cc(Br)cc1COC[C@@H](O)c1ccccc1.COc1c2cc(Br)cc1COC[C@H](c1ccccc1)OCCOCCO[C@@H](c1ccccc1)COC2.Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.ClC(Cl)Cl.O=C(O)[C@@H](O)c1ccccc1.O=S(Cl)Cl.OC[C@H](OC1CCCCO1)c1ccccc1.OC[C@H](OC1CCCCO1)c1ccccc1.[3H][P+](P)=S.[3H][P+](P)=S.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C29H33BrO6.C25H27BrO5.C18H22O7S2.C14H18O4.2C13H18O3.C9H9Br3O.C9H10O3.C8H8O3.C5H8O.C4H8O.C2H6O.CHCl3.CH4O.Al.Cl2OS.Li.2H2P2S.4H/c1-31-29-24-16-26(30)17-25(29)19-34-21-28(23-10-6-3-7-11-23)36-15-13-32-12-14-35-27(20-33-18-24)22-8-4-2-5-9-22;1-29-25-20(14-30-16-23(27)18-8-4-2-5-9-18)12-22(26)13-21(25)15-31-17-24(28)19-10-6-3-7-11-19;1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;1-16-14(15)13(11-7-3-2-4-8-11)18-12-9-5-6-10-17-12;2*14-10-12(11-6-2-1-3-7-11)16-13-8-4-5-9-15-13;1-13-9-6(4-10)2-8(12)3-7(9)5-11;1-12-9(11)8(10)7-5-3-2-4-6-7;9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-3;2-1(3)4;1-2;;1-4(2)3;;2*1-2-3;;;;/h2-11,16-17,27-28H,12-15,18-21H2,1H3;2-13,23-24,27-28H,14-17H2,1H3;3-10H,11-14H2,1-2H3;2-4,7-8,12-13H,5-6,9-10H2,1H3;2*1-3,6-7,12-14H,4-5,8-10H2;2-3H,4-5H2,1H3;2-6,8,10H,1H3;1-5,7,9H,(H,10,11);2,4H,1,3,5H2;1-4H2;3H,2H2,1H3;1H;2H,1H3;;;;2*1H2;;;;/q;;;;;;;;;;;;;;;;+1;;;;;;-1/p+2/t27-,28-;23-,24-;;12?,13-;2*12-,13?;;8-;7-;;;;;;;;;;;;;;/m11.100.00............../s1/i/hT2
• InChIKey: YIOLORFGOHVYQK-SHYBGLHISA-P
• XLogP: 28.85
• TPSA: 530.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 43
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3554.18
LogP ≤ 5	28.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride?

The IUPAC name of lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride (CID 158290367) is lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride.

What is the SMILES notation for lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride?

The canonical SMILES for lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride is C1=COCCC1.C1CCOC1.CCO.CO.COC(=O)[C@@H](O)c1ccccc1.COC(=O)[C@H](OC1CCCCO1)c1ccccc1.COc1c(CBr)cc(Br)cc1CBr.COc1c(COC[C@@H](O)c2ccccc2)cc(Br)cc1COC[C@@H](O)c1ccccc1.COc1c2cc(Br)cc1COC[C@H](c1ccccc1)OCCOCCO[C@@H](c1ccccc1)COC2.Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.ClC(Cl)Cl.O=C(O)[C@@H](O)c1ccccc1.O=S(Cl)Cl.OC[C@H](OC1CCCCO1)c1ccccc1.OC[C@H](OC1CCCCO1)c1ccccc1.[3H][P+](P)=S.[3H][P+](P)=S.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride?

The InChIKey is YIOLORFGOHVYQK-SHYBGLHISA-P. The full InChI is InChI=1S/C29H33BrO6.C25H27BrO5.C18H22O7S2.C14H18O4.2C13H18O3.C9H9Br3O.C9H10O3.C8H8O3.C5H8O.C4H8O.C2H6O.CHCl3.CH4O.Al.Cl2OS.Li.2H2P2S.4H/c1-31-29-24-16-26(30)17-25(29)19-34-21-28(23-10-6-3-7-11-23)36-15-13-32-12-14-35-27(20-33-18-24)22-8-4-2-5-9-22;1-29-25-20(14-30-16-23(27)18-8-4-2-5-9-18)12-22(26)13-21(25)15-31-17-24(28)19-10-6-3-7-11-19;1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;1-16-14(15)13(11-7-3-2-4-8-11)18-12-9-5-6-10-17-12;2*14-10-12(11-6-2-1-3-7-11)16-13-8-4-5-9-15-13;1-13-9-6(4-10)2-8(12)3-7(9)5-11;1-12-9(11)8(10)7-5-3-2-4-6-7;9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-3;2-1(3)4;1-2;;1-4(2)3;;2*1-2-3;;;;/h2-11,16-17,27-28H,12-15,18-21H2,1H3;2-13,23-24,27-28H,14-17H2,1H3;3-10H,11-14H2,1-2H3;2-4,7-8,12-13H,5-6,9-10H2,1H3;2*1-3,6-7,12-14H,4-5,8-10H2;2-3H,4-5H2,1H3;2-6,8,10H,1H3;1-5,7,9H,(H,10,11);2,4H,1,3,5H2;1-4H2;3H,2H2,1H3;1H;2H,1H3;;;;2*1H2;;;;/q;;;;;;;;;;;;;;;;+1;;;;;;-1/p+2/t27-,28-;23-,24-;;12?,13-;2*12-,13?;;8-;7-;;;;;;;;;;;;;;/m11.100.00............../s1/i/hT2.

What are the key properties of lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride?

lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride has a molecular weight of 3554.18 g/mol, XLogP of 28.85, 43 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene;(1S)-2-[[5-bromo-3-[[(2S)-2-hydroxy-2-phenylethoxy]methyl]-2-methoxyphenyl]methoxy]-1-phenylethanol;(5S,13S)-19-bromo-21-methoxy-5,13-diphenyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene;chloroform;3,4-dihydro-2H-pyran;ethanol;hydride;(2S)-2-hydroxy-2-phenylacetic acid;methanol;methyl (2S)-2-hydroxy-2-phenylacetate;methyl (2R)-2-(oxan-2-yloxy)-2-phenylacetate;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;bis((2R)-2-(oxan-2-yloxy)-2-phenylethanol);oxolane;bis(phosphanyl-sulfanylidene-tritiophosphanium);thionyl dichloride is sourced from PubChem (CID 158290367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).