(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C30H20N4O8 — CID 11946732

About (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 11946732) has the molecular formula C30H20N4O8 and a molecular weight of 564.51 g/mol. Its IUPAC name is (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

• Compound Name: (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• PubChem CID: 11946732
• Molecular Formula: C30H20N4O8
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.13
• IUPAC Name: (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• SMILES: O=C1[C@@H]2C3C=CC(c4ccccc4)([C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]31
• InChI: InChI=1S/C30H20N4O8/c35-26-22-21-14-15-30(16-4-2-1-3-5-16,24(22)28(37)31(26)17-6-10-19(11-7-17)33(39)40)25-23(21)27(36)32(29(25)38)18-8-12-20(13-9-18)34(41)42/h1-15,21-25H/t21?,22-,23+,24-,25-,30?/m1/s1
• InChIKey: BGGUXZNYTZCNFD-JUPWTUDRSA-N
• XLogP: 3.55
• TPSA: 161.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The IUPAC name of (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 11946732) is (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

What is the SMILES notation for (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The canonical SMILES for (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is O=C1[C@@H]2C3C=CC(c4ccccc4)([C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]31.

What is the InChIKey of (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The InChIKey is BGGUXZNYTZCNFD-JUPWTUDRSA-N. The full InChI is InChI=1S/C30H20N4O8/c35-26-22-21-14-15-30(16-4-2-1-3-5-16,24(22)28(37)31(26)17-6-10-19(11-7-17)33(39)40)25-23(21)27(36)32(29(25)38)18-8-12-20(13-9-18)34(41)42/h1-15,21-25H/t21?,22-,23+,24-,25-,30?/m1/s1.

What are the key properties of (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 564.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 11946732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).