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

C34H22Cl4N4O4 — CID 2826809

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

4,11-bis(3,4-dichlorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 2826809) has the molecular formula C34H22Cl4N4O4 and a molecular weight of 692.39 g/mol. Its IUPAC name is 4,11-bis(3,4-dichlorophenyl)-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(3,4-dichlorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 2826809
• Molecular Formula: C34H22Cl4N4O4
• Molecular Weight: 692.39 g/mol
• Exact Mass: 690.04
• IUPAC Name: 4,11-bis(3,4-dichlorophenyl)-7,14-diphenyl-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)c(Cl)c1)N1C(c3ccccc3)C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3N1C2c1ccccc1
• InChI: InChI=1S/C34H22Cl4N4O4/c35-21-13-11-19(15-23(21)37)39-31(43)25-27(17-7-3-1-4-8-17)41-30-26(28(18-9-5-2-6-10-18)42(41)29(25)33(39)45)32(44)40(34(30)46)20-12-14-22(36)24(38)16-20/h1-16,25-30H
• InChIKey: ZMIHZSUDDSYESC-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 4,11-bis(3,4-dichlorophenyl)-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(3,4-dichlorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 2826809) is 4,11-bis(3,4-dichlorophenyl)-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(3,4-dichlorophenyl)-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(3,4-dichlorophenyl)-7,14-diphenyl-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)c(Cl)c1)N1C(c3ccccc3)C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3N1C2c1ccccc1.

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

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

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

4,11-bis(3,4-dichlorophenyl)-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 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 4,11-bis(3,4-dichlorophenyl)-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 2826809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).