lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide

C85H76BrClILiN8O9S3 — CID 159048861

About lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide

lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide (PubChem CID 159048861) has the molecular formula C85H76BrClILiN8O9S3 and a molecular weight of 1702.01 g/mol. Its IUPAC name is lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide.

Molecular Properties

• Compound Name: lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide
• PubChem CID: 159048861
• Molecular Formula: C85H76BrClILiN8O9S3
• Molecular Weight: 1702.01 g/mol
• Exact Mass: 1699.32
• IUPAC Name: lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide
• SMILES: CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O.CCOC(=O)C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.CCOC(=O)C(C)Br.CCOC(=O)C(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.N#Cc1ccc(-c2cnccc2Cl)c2ccccc12.[2H]C([2H])([2H])I.[Li+].[OH-]
• InChI: InChI=1S/C22H20N2O2S.C21H18N2O2S.C20H16N2O2S.C16H9ClN2.C5H9BrO2.CH3I.Li.H2O/c1-4-26-21(25)22(2,3)27-20-11-12-24-14-19(20)18-10-9-15(13-23)16-7-5-6-8-17(16)18;1-3-25-21(24)14(2)26-20-10-11-23-13-19(20)18-9-8-15(12-22)16-6-4-5-7-17(16)18;1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16;17-16-7-8-19-10-15(16)14-6-5-11(9-18)12-3-1-2-4-13(12)14;1-3-8-5(7)4(2)6;1-2;;/h5-12,14H,4H2,1-3H3;4-11,13-14H,3H2,1-2H3;3-10,12H,1-2H3,(H,23,24);1-8,10H;4H,3H2,1-2H3;1H3;;1H2/q;;;;;;+1;/p-1/i;;;;;1D3
• InChIKey: JWZVGECGCBNLAL-XARRNPRBSA-M
• XLogP: 18.39
• TPSA: 292.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.01
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide?

The IUPAC name of lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide (CID 159048861) is lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide.

What is the SMILES notation for lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide?

The canonical SMILES for lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide is CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O.CCOC(=O)C(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.CCOC(=O)C(C)Br.CCOC(=O)C(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.N#Cc1ccc(-c2cnccc2Cl)c2ccccc12.[2H]C([2H])([2H])I.[Li+].[OH-].

What is the InChIKey of lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide?

The InChIKey is JWZVGECGCBNLAL-XARRNPRBSA-M. The full InChI is InChI=1S/C22H20N2O2S.C21H18N2O2S.C20H16N2O2S.C16H9ClN2.C5H9BrO2.CH3I.Li.H2O/c1-4-26-21(25)22(2,3)27-20-11-12-24-14-19(20)18-10-9-15(13-23)16-7-5-6-8-17(16)18;1-3-25-21(24)14(2)26-20-10-11-23-13-19(20)18-9-8-15(12-22)16-6-4-5-7-17(16)18;1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16;17-16-7-8-19-10-15(16)14-6-5-11(9-18)12-3-1-2-4-13(12)14;1-3-8-5(7)4(2)6;1-2;;/h5-12,14H,4H2,1-3H3;4-11,13-14H,3H2,1-2H3;3-10,12H,1-2H3,(H,23,24);1-8,10H;4H,3H2,1-2H3;1H3;;1H2/q;;;;;;+1;/p-1/i;;;;;1D3;;.

What are the key properties of lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide?

lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide has a molecular weight of 1702.01 g/mol, XLogP of 18.39, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromopropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoate;trideuterio(iodo)methane;hydroxide is sourced from PubChem (CID 159048861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).