bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)

C108H102N2O8 — CID 158287103

About bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)

bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene) (PubChem CID 158287103) has the molecular formula C108H102N2O8 and a molecular weight of 1556.01 g/mol. Its IUPAC name is bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene).

Molecular Properties

• Compound Name: bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)
• PubChem CID: 158287103
• Molecular Formula: C108H102N2O8
• Molecular Weight: 1556.01 g/mol
• Exact Mass: 1554.76
• IUPAC Name: bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)c3ccccc3)cc2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)c3ccccc3)cc2)CC1.Cc1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(-c2ccccc2C=O)cc1.Cc1ccc(-c2ccccc2C=O)cc1
• InChI: InChI=1S/2C23H25NO3.2C17H14.2C14H12O/c2*1-23(2,3)27-22(26)24-15-13-18(14-16-24)17-9-11-20(12-10-17)21(25)19-7-5-4-6-8-19;2*1-13-9-11-15(12-10-13)17-8-4-6-14-5-2-3-7-16(14)17;2*1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2*4-13H,14-16H2,1-3H3;2*2-12H,1H3;2*2-10H,1H3
• InChIKey: GKXHCTKIDKFRAP-UHFFFAOYSA-N
• XLogP: 26.46
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.01
LogP ≤ 5	26.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)?

The IUPAC name of bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene) (CID 158287103) is bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene).

What is the SMILES notation for bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)?

The canonical SMILES for bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene) is CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)c3ccccc3)cc2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)c3ccccc3)cc2)CC1.Cc1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(-c2cccc3ccccc23)cc1.Cc1ccc(-c2ccccc2C=O)cc1.Cc1ccc(-c2ccccc2C=O)cc1.

What is the InChIKey of bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)?

The InChIKey is GKXHCTKIDKFRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25NO3.2C17H14.2C14H12O/c2*1-23(2,3)27-22(26)24-15-13-18(14-16-24)17-9-11-20(12-10-17)21(25)19-7-5-4-6-8-19;2*1-13-9-11-15(12-10-13)17-8-4-6-14-5-2-3-7-16(14)17;2*1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2*4-13H,14-16H2,1-3H3;2*2-12H,1H3;2*2-10H,1H3.

What are the key properties of bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)?

bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene) has a molecular weight of 1556.01 g/mol, XLogP of 26.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene) is sourced from PubChem (CID 158287103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).