lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide

C68H63BBrCl2LiN8O9S3 — CID 157313970

About lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide

lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide (PubChem CID 157313970) has the molecular formula C68H63BBrCl2LiN8O9S3 and a molecular weight of 1401.06 g/mol. Its IUPAC name is lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide
• PubChem CID: 157313970
• Molecular Formula: C68H63BBrCl2LiN8O9S3
• Molecular Weight: 1401.06 g/mol
• Exact Mass: 1398.27
• IUPAC Name: lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide
• SMILES: COC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.Clc1ccncc1Br.N#Cc1ccc(-c2cnccc2Cl)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1.N#Cc1ccc(B(O)O)cc1.[Li+].[OH-]
• InChI: InChI=1S/C19H18N2O2S.C18H16N2O2S.C12H7ClN2.C7H6BNO2.C7H12O2S.C5H3BrClN.Li.H2O/c1-23-18(22)10-19(7-8-19)13-24-17-6-9-21-12-16(17)15-4-2-14(11-20)3-5-15;19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;13-12-5-6-15-8-11(12)10-3-1-9(7-14)2-4-10;9-5-6-1-3-7(4-2-6)8(10)11;1-9-6(8)4-7(5-10)2-3-7;6-4-3-8-2-1-5(4)7;;/h2-6,9,12H,7-8,10,13H2,1H3;1-5,8,11H,6-7,9,12H2,(H,21,22);1-6,8H;1-4,10-11H;10H,2-5H2,1H3;1-3H;;1H2/q;;;;;;+1;/p-1
• InChIKey: BDJGMOLRRGTEAF-UHFFFAOYSA-M
• XLogP: 11.12
• TPSA: 307.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.06
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide?

The IUPAC name of lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide (CID 157313970) is lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide.

What is the SMILES notation for lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide?

The canonical SMILES for lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide is COC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.Clc1ccncc1Br.N#Cc1ccc(-c2cnccc2Cl)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1.N#Cc1ccc(B(O)O)cc1.[Li+].[OH-].

What is the InChIKey of lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide?

The InChIKey is BDJGMOLRRGTEAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O2S.C18H16N2O2S.C12H7ClN2.C7H6BNO2.C7H12O2S.C5H3BrClN.Li.H2O/c1-23-18(22)10-19(7-8-19)13-24-17-6-9-21-12-16(17)15-4-2-14(11-20)3-5-15;19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;13-12-5-6-15-8-11(12)10-3-1-9(7-14)2-4-10;9-5-6-1-3-7(4-2-6)8(10)11;1-9-6(8)4-7(5-10)2-3-7;6-4-3-8-2-1-5(4)7;;/h2-6,9,12H,7-8,10,13H2,1H3;1-5,8,11H,6-7,9,12H2,(H,21,22);1-6,8H;1-4,10-11H;10H,2-5H2,1H3;1-3H;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide?

lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide has a molecular weight of 1401.06 g/mol, XLogP of 11.12, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate;hydroxide is sourced from PubChem (CID 157313970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).