bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)

C116H129N3O7 — CID 158942741

About bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)

bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene) (PubChem CID 158942741) has the molecular formula C116H129N3O7 and a molecular weight of 1677.32 g/mol. Its IUPAC name is bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene).

Molecular Properties

• Compound Name: bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)
• PubChem CID: 158942741
• Molecular Formula: C116H129N3O7
• Molecular Weight: 1677.32 g/mol
• Exact Mass: 1675.98
• IUPAC Name: bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)
• SMILES: CNC(=O)c1cccc(-c2ccccc2C(C)C)c1.COC(=O)c1cc(-c2ccccc2C(C)C)cc([N+](=O)[O-])c1.Cc1cc(-c2ccccc2C(C)C)cc([N+](=O)[O-])c1.Cc1ccc(C)c(-c2ccccc2C(C)C)c1.Cc1ccc(C)c(-c2ccccc2C(C)C)c1.Cc1cccc(-c2ccccc2C(C)C)c1.Cc1cccc(-c2ccccc2C(C)C)c1
• InChI: InChI=1S/C17H17NO4.C17H19NO.2C17H20.C16H17NO2.2C16H18/c1-11(2)15-6-4-5-7-16(15)12-8-13(17(19)22-3)10-14(9-12)18(20)21;1-12(2)15-9-4-5-10-16(15)13-7-6-8-14(11-13)17(19)18-3;2*1-12(2)15-7-5-6-8-16(15)17-11-13(3)9-10-14(17)4;1-11(2)15-6-4-5-7-16(15)13-8-12(3)9-14(10-13)17(18)19;2*1-12(2)15-9-4-5-10-16(15)14-8-6-7-13(3)11-14/h4-11H,1-3H3;4-12H,1-3H3,(H,18,19);2*5-12H,1-4H3;4-11H,1-3H3;2*4-12H,1-3H3
• InChIKey: JKLKFEZEJHOBCQ-UHFFFAOYSA-N
• XLogP: 32.46
• TPSA: 141.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1677.32
LogP ≤ 5	32.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)?

The IUPAC name of bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene) (CID 158942741) is bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene).

What is the SMILES notation for bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)?

The canonical SMILES for bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene) is CNC(=O)c1cccc(-c2ccccc2C(C)C)c1.COC(=O)c1cc(-c2ccccc2C(C)C)cc([N+](=O)[O-])c1.Cc1cc(-c2ccccc2C(C)C)cc([N+](=O)[O-])c1.Cc1ccc(C)c(-c2ccccc2C(C)C)c1.Cc1ccc(C)c(-c2ccccc2C(C)C)c1.Cc1cccc(-c2ccccc2C(C)C)c1.Cc1cccc(-c2ccccc2C(C)C)c1.

What is the InChIKey of bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)?

The InChIKey is JKLKFEZEJHOBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4.C17H19NO.2C17H20.C16H17NO2.2C16H18/c1-11(2)15-6-4-5-7-16(15)12-8-13(17(19)22-3)10-14(9-12)18(20)21;1-12(2)15-9-4-5-10-16(15)13-7-6-8-14(11-13)17(19)18-3;2*1-12(2)15-7-5-6-8-16(15)17-11-13(3)9-10-14(17)4;1-11(2)15-6-4-5-7-16(15)13-8-12(3)9-14(10-13)17(18)19;2*1-12(2)15-9-4-5-10-16(15)14-8-6-7-13(3)11-14/h4-11H,1-3H3;4-12H,1-3H3,(H,18,19);2*5-12H,1-4H3;4-11H,1-3H3;2*4-12H,1-3H3.

What are the key properties of bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene)?

bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene) has a molecular weight of 1677.32 g/mol, XLogP of 32.46, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dimethyl-2-(2-propan-2-ylphenyl)benzene);1-methyl-3-nitro-5-(2-propan-2-ylphenyl)benzene;methyl 3-nitro-5-(2-propan-2-ylphenyl)benzoate;N-methyl-3-(2-propan-2-ylphenyl)benzamide;bis(1-methyl-3-(2-propan-2-ylphenyl)benzene) is sourced from PubChem (CID 158942741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).