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

C39H26BrNO3 — CID 124909059

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

(1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 124909059) has the molecular formula C39H26BrNO3 and a molecular weight of 636.55 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 124909059
• Molecular Formula: C39H26BrNO3
• Molecular Weight: 636.55 g/mol
• Exact Mass: 635.11
• IUPAC Name: (1S,2R,6R,7S)-4-(2-bromophenyl)-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)N1c1ccccc1Br)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C39H26BrNO3/c40-29-23-13-14-24-30(29)41-35(42)33-34(36(41)43)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,33-34H/t33-,34-,38-,39-/m0/s1
• InChIKey: XWQXPZBESOJNKT-VVHYXOSJSA-N
• XLogP: 7.64
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 124909059) is (1S,2R,6R,7S)-4-(2-bromophenyl)-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 (1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1S,2R,6R,7S)-4-(2-bromophenyl)-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)N1c1ccccc1Br)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

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

The InChIKey is XWQXPZBESOJNKT-VVHYXOSJSA-N. The full InChI is InChI=1S/C39H26BrNO3/c40-29-23-13-14-24-30(29)41-35(42)33-34(36(41)43)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,33-34H/t33-,34-,38-,39-/m0/s1.

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

(1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 636.55 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 124909059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).