7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C38H32Cl2N4O4 — CID 5033372

About 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 5033372) has the molecular formula C38H32Cl2N4O4 and a molecular weight of 679.60 g/mol. Its IUPAC name is 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

• Compound Name: 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 5033372
• Molecular Formula: C38H32Cl2N4O4
• Molecular Weight: 679.60 g/mol
• Exact Mass: 678.18
• IUPAC Name: 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: Cc1cc(C)cc(N2C(=O)C3C(C2=O)N2C(c4ccc(Cl)cc4)C4C(=O)N(c5cc(C)cc(C)c5)C(=O)C4N2C3c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C38H32Cl2N4O4/c1-19-13-20(2)16-27(15-19)41-35(45)29-31(23-5-9-25(39)10-6-23)44-34-30(36(46)42(38(34)48)28-17-21(3)14-22(4)18-28)32(43(44)33(29)37(41)47)24-7-11-26(40)12-8-24/h5-18,29-34H,1-4H3
• InChIKey: IKLLKHOQWXXHJR-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.60
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 5033372) is 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

What is the SMILES notation for 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The canonical SMILES for 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is Cc1cc(C)cc(N2C(=O)C3C(C2=O)N2C(c4ccc(Cl)cc4)C4C(=O)N(c5cc(C)cc(C)c5)C(=O)C4N2C3c2ccc(Cl)cc2)c1.

What is the InChIKey of 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The InChIKey is IKLLKHOQWXXHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2N4O4/c1-19-13-20(2)16-27(15-19)41-35(45)29-31(23-5-9-25(39)10-6-23)44-34-30(36(46)42(38(34)48)28-17-21(3)14-22(4)18-28)32(43(44)33(29)37(41)47)24-7-11-26(40)12-8-24/h5-18,29-34H,1-4H3.

What are the key properties of 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 679.60 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14-bis(4-chlorophenyl)-4,11-bis(3,5-dimethylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 5033372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).