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

C34H22N8O12 — CID 3366478

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

4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 3366478) has the molecular formula C34H22N8O12 and a molecular weight of 734.59 g/mol. Its IUPAC name is 4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-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-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• PubChem CID: 3366478
• Molecular Formula: C34H22N8O12
• Molecular Weight: 734.59 g/mol
• Exact Mass: 734.14
• IUPAC Name: 4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
• SMILES: O=C1C2C(C(=O)N1c1cccc([N+](=O)[O-])c1)N1C(c3ccc([N+](=O)[O-])cc3)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3N1C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H22N8O12/c43-31-25-27(17-7-11-19(12-8-17)39(47)48)38-30-26(32(44)36(34(30)46)22-4-2-6-24(16-22)42(53)54)28(18-9-13-20(14-10-18)40(49)50)37(38)29(25)33(45)35(31)21-3-1-5-23(15-21)41(51)52/h1-16,25-30H
• InChIKey: MFAHIUYUECBMCD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 253.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-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-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 3366478) is 4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-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-nitrophenyl)-7,14-bis(4-nitrophenyl)-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-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1C2C(C(=O)N1c1cccc([N+](=O)[O-])c1)N1C(c3ccc([N+](=O)[O-])cc3)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3N1C2c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is MFAHIUYUECBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N8O12/c43-31-25-27(17-7-11-19(12-8-17)39(47)48)38-30-26(32(44)36(34(30)46)22-4-2-6-24(16-22)42(53)54)28(18-9-13-20(14-10-18)40(49)50)37(38)29(25)33(45)35(31)21-3-1-5-23(15-21)41(51)52/h1-16,25-30H.

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

4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 734.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-bis(3-nitrophenyl)-7,14-bis(4-nitrophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 3366478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).