lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide

C103H103Br4F2LiN6O11S2 — CID 158362384

About lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide

lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide (PubChem CID 158362384) has the molecular formula C103H103Br4F2LiN6O11S2 and a molecular weight of 2029.67 g/mol. Its IUPAC name is lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide
• PubChem CID: 158362384
• Molecular Formula: C103H103Br4F2LiN6O11S2
• Molecular Weight: 2029.67 g/mol
• Exact Mass: 2024.40
• IUPAC Name: lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide
• SMILES: BrCCCCCBr.C.C#CC#CC#C.COC(=O)c1ccc2c(c1)CC(=O)C21CCCCC1.N#Cc1ccc(-c2ncc(CN)s2)c(F)c1.N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)CC(=O)C43CCCCC3)s2)c(F)c1.O=C(O)c1ccc2c(c1)CC(=O)C21CCCCC1.O=C1Cc2cc(Br)ccc2C12CCCCC2.O=C1Cc2ccc(Br)cc2C1.[Li+].[OH-]
• InChI: InChI=1S/C26H22FN3O2S.C16H18O3.C15H16O3.C14H15BrO.C11H8FN3S.C9H7BrO.C6H2.C5H10Br2.CH4.Li.H2O/c27-22-10-16(13-28)4-6-20(22)25-30-15-19(33-25)14-29-24(32)17-5-7-21-18(11-17)12-23(31)26(21)8-2-1-3-9-26;1-19-15(18)11-5-6-13-12(9-11)10-14(17)16(13)7-3-2-4-8-16;16-13-9-11-8-10(14(17)18)4-5-12(11)15(13)6-2-1-3-7-15;15-11-4-5-12-10(8-11)9-13(16)14(12)6-2-1-3-7-14;12-10-3-7(4-13)1-2-9(10)11-15-6-8(5-14)16-11;10-8-2-1-6-4-9(11)5-7(6)3-8;1-3-5-6-4-2;6-4-2-1-3-5-7;;;/h4-7,10-11,15H,1-3,8-9,12,14H2,(H,29,32);5-6,9H,2-4,7-8,10H2,1H3;4-5,8H,1-3,6-7,9H2,(H,17,18);4-5,8H,1-3,6-7,9H2;1-3,6H,5,14H2;1-3H,4-5H2;1-2H;1-5H2;1H4;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: GTPYHXFDLNJSQW-UHFFFAOYSA-M
• XLogP: 19.43
• TPSA: 307.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.67
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide?

The IUPAC name of lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide (CID 158362384) is lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide?

The canonical SMILES for lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide is BrCCCCCBr.C.C#CC#CC#C.COC(=O)c1ccc2c(c1)CC(=O)C21CCCCC1.N#Cc1ccc(-c2ncc(CN)s2)c(F)c1.N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)CC(=O)C43CCCCC3)s2)c(F)c1.O=C(O)c1ccc2c(c1)CC(=O)C21CCCCC1.O=C1Cc2cc(Br)ccc2C12CCCCC2.O=C1Cc2ccc(Br)cc2C1.[Li+].[OH-].

What is the InChIKey of lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide?

The InChIKey is GTPYHXFDLNJSQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22FN3O2S.C16H18O3.C15H16O3.C14H15BrO.C11H8FN3S.C9H7BrO.C6H2.C5H10Br2.CH4.Li.H2O/c27-22-10-16(13-28)4-6-20(22)25-30-15-19(33-25)14-29-24(32)17-5-7-21-18(11-17)12-23(31)26(21)8-2-1-3-9-26;1-19-15(18)11-5-6-13-12(9-11)10-14(17)16(13)7-3-2-4-8-16;16-13-9-11-8-10(14(17)18)4-5-12(11)15(13)6-2-1-3-7-15;15-11-4-5-12-10(8-11)9-13(16)14(12)6-2-1-3-7-14;12-10-3-7(4-13)1-2-9(10)11-15-6-8(5-14)16-11;10-8-2-1-6-4-9(11)5-7(6)3-8;1-3-5-6-4-2;6-4-2-1-3-5-7;;;/h4-7,10-11,15H,1-3,8-9,12,14H2,(H,29,32);5-6,9H,2-4,7-8,10H2,1H3;4-5,8H,1-3,6-7,9H2,(H,17,18);4-5,8H,1-3,6-7,9H2;1-3,6H,5,14H2;1-3H,4-5H2;1-2H;1-5H2;1H4;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide?

lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide has a molecular weight of 2029.67 g/mol, XLogP of 19.43, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide is sourced from PubChem (CID 158362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).