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

C36H28Cl2N4O4 — CID 5141367

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

4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 5141367) has the molecular formula C36H28Cl2N4O4 and a molecular weight of 651.55 g/mol. Its IUPAC name is 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

• Compound Name: 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 5141367
• Molecular Formula: C36H28Cl2N4O4
• Molecular Weight: 651.55 g/mol
• Exact Mass: 650.15
• IUPAC Name: 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: Cc1ccc(N2C(=O)C3C(C2=O)N2C(c4ccccc4)C4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4N2C3c2ccccc2)cc1Cl
• InChI: InChI=1S/C36H28Cl2N4O4/c1-19-13-15-23(17-25(19)37)39-33(43)27-29(21-9-5-3-6-10-21)42-32-28(30(22-11-7-4-8-12-22)41(42)31(27)35(39)45)34(44)40(36(32)46)24-16-14-20(2)26(38)18-24/h3-18,27-32H,1-2H3
• InChIKey: CKCLOYBHERMFJP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.55
LogP ≤ 5	6.06
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 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 5141367) is 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

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

The canonical SMILES for 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is Cc1ccc(N2C(=O)C3C(C2=O)N2C(c4ccccc4)C4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4N2C3c2ccccc2)cc1Cl.

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

The InChIKey is CKCLOYBHERMFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Cl2N4O4/c1-19-13-15-23(17-25(19)37)39-33(43)27-29(21-9-5-3-6-10-21)42-32-28(30(22-11-7-4-8-12-22)41(42)31(27)35(39)45)34(44)40(36(32)46)24-16-14-20(2)26(38)18-24/h3-18,27-32H,1-2H3.

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

4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 651.55 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-bis(3-chloro-4-methylphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 5141367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).