(1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C39H23Cl3N2O5 — CID 99695147

About (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99695147) has the molecular formula C39H23Cl3N2O5 and a molecular weight of 705.98 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99695147
• Molecular Formula: C39H23Cl3N2O5
• Molecular Weight: 705.98 g/mol
• Exact Mass: 704.07
• IUPAC Name: (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@H]2[C@H](C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)[C@@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C39H23Cl3N2O5/c40-26-15-11-24(12-16-26)38-31(22-7-3-1-4-8-22)32(23-9-5-2-6-10-23)39(37(38)47,25-13-17-27(41)18-14-25)34-33(38)35(45)43(36(34)46)30-21-28(44(48)49)19-20-29(30)42/h1-21,33-34H/t33-,34-,38+,39+/m1/s1
• InChIKey: AJPAWSLQFZNEDZ-AGSVCEGISA-N
• XLogP: 8.74
• TPSA: 97.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.98
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99695147) is (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@H]2[C@H](C(=O)N1c1cc([N+](=O)[O-])ccc1Cl)[C@@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is AJPAWSLQFZNEDZ-AGSVCEGISA-N. The full InChI is InChI=1S/C39H23Cl3N2O5/c40-26-15-11-24(12-16-26)38-31(22-7-3-1-4-8-22)32(23-9-5-2-6-10-23)39(37(38)47,25-13-17-27(41)18-14-25)34-33(38)35(45)43(36(34)46)30-21-28(44(48)49)19-20-29(30)42/h1-21,33-34H/t33-,34-,38+,39+/m1/s1.

What are the key properties of (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 705.98 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99695147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).