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

C36H30N4O6 — CID 5234641

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

7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 5234641) has the molecular formula C36H30N4O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is 7,14-bis(4-methoxyphenyl)-4,11-diphenyl-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-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 5234641
• Molecular Formula: C36H30N4O6
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.22
• IUPAC Name: 7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: COc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3C(c4ccc(OC)cc4)C4C(=O)N(c5ccccc5)C(=O)C4N23)cc1
• InChI: InChI=1S/C36H30N4O6/c1-45-25-17-13-21(14-18-25)29-27-31(35(43)37(33(27)41)23-9-5-3-6-10-23)40-30(22-15-19-26(46-2)20-16-22)28-32(39(29)40)36(44)38(34(28)42)24-11-7-4-8-12-24/h3-20,27-32H,1-2H3
• InChIKey: XJTLODMSIWKUTL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,14-bis(4-methoxyphenyl)-4,11-diphenyl-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-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 5234641) is 7,14-bis(4-methoxyphenyl)-4,11-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 7,14-bis(4-methoxyphenyl)-4,11-diphenyl-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-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is COc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3C(c4ccc(OC)cc4)C4C(=O)N(c5ccccc5)C(=O)C4N23)cc1.

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

The InChIKey is XJTLODMSIWKUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O6/c1-45-25-17-13-21(14-18-25)29-27-31(35(43)37(33(27)41)23-9-5-3-6-10-23)40-30(22-15-19-26(46-2)20-16-22)28-32(39(29)40)36(44)38(34(28)42)24-11-7-4-8-12-24/h3-20,27-32H,1-2H3.

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

7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 614.66 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 5234641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).