lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene

C74H66Cl6LiN26O4+ — CID 158194817

About lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene

lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene (PubChem CID 158194817) has the molecular formula C74H66Cl6LiN26O4+ and a molecular weight of 1603.18 g/mol. Its IUPAC name is lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene.

Molecular Properties

• Compound Name: lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene
• PubChem CID: 158194817
• Molecular Formula: C74H66Cl6LiN26O4+
• Molecular Weight: 1603.18 g/mol
• Exact Mass: 1599.40
• IUPAC Name: lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene
• SMILES: C.C.C[n+]1c[nH]c2ncnc(Cl)c21.Cn1c(-c2ccccc2)nc2c(Cl)ncnc21.Cn1c(-c2ccccc2)nc2c(Cl)ncnc21.Cn1c(-c2ccccc2)nc2ncnc(Cl)c21.Cn1cnc2c(Cl)ncnc21.Cn1cnc2c(Cl)ncnc21.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Li+].[c-]1ccccc1
• InChI: InChI=1S/3C12H9ClN4.3C6H5ClN4.2C6H5NO2.C6H5.2CH4.Li/c1-17-9-10(13)14-7-15-11(9)16-12(17)8-5-3-2-4-6-8;2*1-17-11(8-5-3-2-4-6-8)16-9-10(13)14-7-15-12(9)17;1-11-3-10-6-4(11)5(7)8-2-9-6;2*1-11-3-10-4-5(7)8-2-9-6(4)11;2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;/h3*2-7H,1H3;3*2-3H,1H3;2*1-5H;1-5H;2*1H4;/q;;;;;;;;-1;;;+1/p+1
• InChIKey: LIGAASVNIAXAEC-UHFFFAOYSA-O
• XLogP: 13.47
• TPSA: 349.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 5
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.18
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene?

The IUPAC name of lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene (CID 158194817) is lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene.

What is the SMILES notation for lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene?

The canonical SMILES for lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene is C.C.C[n+]1c[nH]c2ncnc(Cl)c21.Cn1c(-c2ccccc2)nc2c(Cl)ncnc21.Cn1c(-c2ccccc2)nc2c(Cl)ncnc21.Cn1c(-c2ccccc2)nc2ncnc(Cl)c21.Cn1cnc2c(Cl)ncnc21.Cn1cnc2c(Cl)ncnc21.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Li+].[c-]1ccccc1.

What is the InChIKey of lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene?

The InChIKey is LIGAASVNIAXAEC-UHFFFAOYSA-O. The full InChI is InChI=1S/3C12H9ClN4.3C6H5ClN4.2C6H5NO2.C6H5.2CH4.Li/c1-17-9-10(13)14-7-15-11(9)16-12(17)8-5-3-2-4-6-8;2*1-17-11(8-5-3-2-4-6-8)16-9-10(13)14-7-15-12(9)17;1-11-3-10-6-4(11)5(7)8-2-9-6;2*1-11-3-10-4-5(7)8-2-9-6(4)11;2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;/h3*2-7H,1H3;3*2-3H,1H3;2*1-5H;1-5H;2*1H4;/q;;;;;;;;-1;;;+1/p+1.

What are the key properties of lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene?

lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene has a molecular weight of 1603.18 g/mol, XLogP of 13.47, 5 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;benzene;6-chloro-7-methyl-8-phenylpurine;bis(6-chloro-9-methyl-8-phenylpurine);bis(6-chloro-9-methylpurine);6-chloro-7-methyl-9H-purin-7-ium;methane;nitrobenzene is sourced from PubChem (CID 158194817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).