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

C34H22Cl4N4O4 — CID 3895923

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

4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 3895923) has the molecular formula C34H22Cl4N4O4 and a molecular weight of 692.39 g/mol. Its IUPAC name is 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

• Compound Name: 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 3895923
• Molecular Formula: C34H22Cl4N4O4
• Molecular Weight: 692.39 g/mol
• Exact Mass: 690.04
• IUPAC Name: 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: O=C1C2C(C(=O)N1c1ccc(Cl)cc1)N1C(c3ccc(Cl)cc3)C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3N1C2c1ccc(Cl)cc1
• InChI: InChI=1S/C34H22Cl4N4O4/c35-19-5-1-17(2-6-19)27-25-29(33(45)39(31(25)43)23-13-9-21(37)10-14-23)42-28(18-3-7-20(36)8-4-18)26-30(41(27)42)34(46)40(32(26)44)24-15-11-22(38)12-16-24/h1-16,25-30H
• InChIKey: NTEFVCCBTBUOMJ-UHFFFAOYSA-N
• XLogP: 6.75
• 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	692.39
LogP ≤ 5	6.75
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 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 3895923) is 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

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

The canonical SMILES for 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1C2C(C(=O)N1c1ccc(Cl)cc1)N1C(c3ccc(Cl)cc3)C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3N1C2c1ccc(Cl)cc1.

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

The InChIKey is NTEFVCCBTBUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl4N4O4/c35-19-5-1-17(2-6-19)27-25-29(33(45)39(31(25)43)23-13-9-21(37)10-14-23)42-28(18-3-7-20(36)8-4-18)26-30(41(27)42)34(46)40(32(26)44)24-15-11-22(38)12-16-24/h1-16,25-30H.

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

4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 692.39 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 3895923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).