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

C38H34N4O6 — CID 5137894

About 7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 5137894) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is 7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 5137894
• Molecular Formula: C38H34N4O6
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.25
• IUPAC Name: 7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: COc1ccc(C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3N3C(c4ccc(OC)cc4)C4C(=O)N(c5ccc(C)cc5)C(=O)C4N23)cc1
• InChI: InChI=1S/C38H34N4O6/c1-21-5-13-25(14-6-21)39-35(43)29-31(23-9-17-27(47-3)18-10-23)42-34-30(36(44)40(38(34)46)26-15-7-22(2)8-16-26)32(41(42)33(29)37(39)45)24-11-19-28(48-4)20-12-24/h5-20,29-34H,1-4H3
• InChIKey: BISWGUJMEQYERG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	4.77
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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 5137894) is 7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-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-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is COc1ccc(C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3N3C(c4ccc(OC)cc4)C4C(=O)N(c5ccc(C)cc5)C(=O)C4N23)cc1.

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

The InChIKey is BISWGUJMEQYERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6/c1-21-5-13-25(14-6-21)39-35(43)29-31(23-9-17-27(47-3)18-10-23)42-34-30(36(44)40(38(34)46)26-15-7-22(2)8-16-26)32(41(42)33(29)37(39)45)24-11-19-28(48-4)20-12-24/h5-20,29-34H,1-4H3.

What are the key properties of 7,14-bis(4-methoxyphenyl)-4,11-bis(4-methylphenyl)-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-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 642.71 g/mol, XLogP of 4.77, 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-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 5137894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).