lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane

C156H162AlBBr3ClF13LiN4O16S3 — CID 157439633

About lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane

lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane (PubChem CID 157439633) has the molecular formula C156H162AlBBr3ClF13LiN4O16S3 and a molecular weight of 3012.10 g/mol. Its IUPAC name is lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane.

Molecular Properties

• Compound Name: lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane
• PubChem CID: 157439633
• Molecular Formula: C156H162AlBBr3ClF13LiN4O16S3
• Molecular Weight: 3012.10 g/mol
• Exact Mass: 3006.82
• IUPAC Name: lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane
• SMILES: BrB(Br)Br.CCOC(=O)C1(F)CCN(c2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3c3ccccc3)cc2)CC1.CCOC(=O)C1(F)CCNCC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCC2(F)CCN(c3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc1.Cc1ccc2c(c1)CCC(c1ccccc1)[C@@H]2c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.OCC1(F)CCN(c2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3c3ccccc3)cc2)CC1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C42H42FNO4S.C37H38FNO3.C35H36FNO2.C27H21F9O3S.C8H14FNO2.C7H7ClO2S.Al.BBr3.Li.4H/c1-31-12-20-38(21-13-31)49(45,46)48-30-42(43)24-26-44(27-25-42)36-17-14-34(15-18-36)41-39(33-10-6-3-7-11-33)22-16-35-28-37(19-23-40(35)41)47-29-32-8-4-2-5-9-32;1-2-41-36(40)37(38)21-23-39(24-22-37)31-16-13-29(14-17-31)35-33(28-11-7-4-8-12-28)19-15-30-25-32(18-20-34(30)35)42-26-27-9-5-3-6-10-27;36-35(25-38)19-21-37(22-20-35)30-14-11-28(12-15-30)34-32(27-9-5-2-6-10-27)17-13-29-23-31(16-18-33(29)34)39-24-26-7-3-1-4-8-26;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(12-9-18)39-40(37,38)27(35,36)25(30,31)24(28,29)26(32,33)34;1-2-12-7(11)8(9)3-5-10-6-4-8;1-6-2-4-7(5-3-6)11(8,9)10;;2-1(3)4;;;;;/h2-15,17-21,23,28,39,41H,16,22,24-27,29-30H2,1H3;3-14,16-18,20,25,33,35H,2,15,19,21-24,26H2,1H3;1-12,14-16,18,23,32,34,38H,13,17,19-22,24-25H2;2-9,11-13,15,21,23H,10,14H2,1H3;10H,2-6H2,1H3;2-5H,1H3;;;;;;;/q;;;;;;;;+1;;;;-1/t39-,41+;33-,35+;32-,34+;21?,23-;;;;;;;;;/m1110........./s1
• InChIKey: MZZOZVRCCBDPQT-SXUGONDDSA-N
• XLogP: 33.22
• TPSA: 243.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3012.10
LogP ≤ 5	33.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane?

The IUPAC name of lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane (CID 157439633) is lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane.

What is the SMILES notation for lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane?

The canonical SMILES for lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane is BrB(Br)Br.CCOC(=O)C1(F)CCN(c2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3c3ccccc3)cc2)CC1.CCOC(=O)C1(F)CCNCC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCC2(F)CCN(c3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc1.Cc1ccc2c(c1)CCC(c1ccccc1)[C@@H]2c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.OCC1(F)CCN(c2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3c3ccccc3)cc2)CC1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane?

The InChIKey is MZZOZVRCCBDPQT-SXUGONDDSA-N. The full InChI is InChI=1S/C42H42FNO4S.C37H38FNO3.C35H36FNO2.C27H21F9O3S.C8H14FNO2.C7H7ClO2S.Al.BBr3.Li.4H/c1-31-12-20-38(21-13-31)49(45,46)48-30-42(43)24-26-44(27-25-42)36-17-14-34(15-18-36)41-39(33-10-6-3-7-11-33)22-16-35-28-37(19-23-40(35)41)47-29-32-8-4-2-5-9-32;1-2-41-36(40)37(38)21-23-39(24-22-37)31-16-13-29(14-17-31)35-33(28-11-7-4-8-12-28)19-15-30-25-32(18-20-34(30)35)42-26-27-9-5-3-6-10-27;36-35(25-38)19-21-37(22-20-35)30-14-11-28(12-15-30)34-32(27-9-5-2-6-10-27)17-13-29-23-31(16-18-33(29)34)39-24-26-7-3-1-4-8-26;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(12-9-18)39-40(37,38)27(35,36)25(30,31)24(28,29)26(32,33)34;1-2-12-7(11)8(9)3-5-10-6-4-8;1-6-2-4-7(5-3-6)11(8,9)10;;2-1(3)4;;;;;/h2-15,17-21,23,28,39,41H,16,22,24-27,29-30H2,1H3;3-14,16-18,20,25,33,35H,2,15,19,21-24,26H2,1H3;1-12,14-16,18,23,32,34,38H,13,17,19-22,24-25H2;2-9,11-13,15,21,23H,10,14H2,1H3;10H,2-6H2,1H3;2-5H,1H3;;;;;;;/q;;;;;;;;+1;;;;-1/t39-,41+;33-,35+;32-,34+;21?,23-;;;;;;;;;/m1110........./s1.

What are the key properties of lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane?

lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane has a molecular weight of 3012.10 g/mol, XLogP of 33.22, 35 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;ethyl 4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol;[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;hydride;4-methylbenzenesulfonyl chloride;[4-[(1R)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tribromoborane is sourced from PubChem (CID 157439633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).