7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide

C22H22N4O8S2 — CID 10995070

About 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide

7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide (PubChem CID 10995070) has the molecular formula C22H22N4O8S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide.

Molecular Properties

• Compound Name: 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
• PubChem CID: 10995070
• Molecular Formula: C22H22N4O8S2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.09
• IUPAC Name: 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide
• SMILES: O=[N+]([O-])c1ccc(C2C3CS(=O)(=O)CC3N3C(c4ccc([N+](=O)[O-])cc4)C4CS(=O)(=O)CC4N23)cc1
• InChI: InChI=1S/C22H22N4O8S2/c27-25(28)15-5-1-13(2-6-15)21-17-9-35(31,32)11-19(17)24-22(14-3-7-16(8-4-14)26(29)30)18-10-36(33,34)12-20(18)23(21)24/h1-8,17-22H,9-12H2
• InChIKey: OHENRLYNCBZNEU-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 161.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?

The IUPAC name of 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide (CID 10995070) is 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide.

What is the SMILES notation for 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?

The canonical SMILES for 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide is O=[N+]([O-])c1ccc(C2C3CS(=O)(=O)CC3N3C(c4ccc([N+](=O)[O-])cc4)C4CS(=O)(=O)CC4N23)cc1.

What is the InChIKey of 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?

The InChIKey is OHENRLYNCBZNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O8S2/c27-25(28)15-5-1-13(2-6-15)21-17-9-35(31,32)11-19(17)24-22(14-3-7-16(8-4-14)26(29)30)18-10-36(33,34)12-20(18)23(21)24/h1-8,17-22H,9-12H2.

What are the key properties of 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide?

7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide has a molecular weight of 534.57 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14-bis(4-nitrophenyl)-4λ6,11λ6-dithia-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane 4,4,11,11-tetraoxide is sourced from PubChem (CID 10995070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).