(1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C39H25BrN2O5 — CID 99649088

About (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99649088) has the molecular formula C39H25BrN2O5 and a molecular weight of 681.54 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99649088
• Molecular Formula: C39H25BrN2O5
• Molecular Weight: 681.54 g/mol
• Exact Mass: 680.09
• IUPAC Name: (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C39H25BrN2O5/c40-28-21-22-29(30(23-28)42(46)47)41-35(43)33-34(36(41)44)39(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)38(33,37(39)45)26-17-9-3-10-18-26/h1-23,33-34H/t33-,34+,38-,39-/m1/s1
• InChIKey: DCWVYNINOMSNGW-UDKDVIIMSA-N
• XLogP: 7.55
• TPSA: 97.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.54
LogP ≤ 5	7.55
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 (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99649088) is (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

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

The InChIKey is DCWVYNINOMSNGW-UDKDVIIMSA-N. The full InChI is InChI=1S/C39H25BrN2O5/c40-28-21-22-29(30(23-28)42(46)47)41-35(43)33-34(36(41)44)39(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)38(33,37(39)45)26-17-9-3-10-18-26/h1-23,33-34H/t33-,34+,38-,39-/m1/s1.

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

(1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 681.54 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99649088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).