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

C39H24BrCl2NO3 — CID 99693416

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

(1S,2S,6R,7S)-4-(2-bromophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99693416) has the molecular formula C39H24BrCl2NO3 and a molecular weight of 705.44 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-(2-bromophenyl)-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,6R,7S)-4-(2-bromophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99693416
• Molecular Formula: C39H24BrCl2NO3
• Molecular Weight: 705.44 g/mol
• Exact Mass: 703.03
• IUPAC Name: (1S,2S,6R,7S)-4-(2-bromophenyl)-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)N1c1ccccc1Br)[C@@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C39H24BrCl2NO3/c40-29-13-7-8-14-30(29)43-35(44)33-34(36(43)45)39(26-17-21-28(42)22-18-26)32(24-11-5-2-6-12-24)31(23-9-3-1-4-10-23)38(33,37(39)46)25-15-19-27(41)20-16-25/h1-22,33-34H/t33-,34+,38-,39-/m0/s1
• InChIKey: GCIWKOYRRZUUMH-KXANFNGZSA-N
• XLogP: 8.94
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.44
LogP ≤ 5	8.94
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,2S,6R,7S)-4-(2-bromophenyl)-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,6R,7S)-4-(2-bromophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99693416) is (1S,2S,6R,7S)-4-(2-bromophenyl)-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,6R,7S)-4-(2-bromophenyl)-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,6R,7S)-4-(2-bromophenyl)-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)N1c1ccccc1Br)[C@@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1S,2S,6R,7S)-4-(2-bromophenyl)-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 GCIWKOYRRZUUMH-KXANFNGZSA-N. The full InChI is InChI=1S/C39H24BrCl2NO3/c40-29-13-7-8-14-30(29)43-35(44)33-34(36(43)45)39(26-17-21-28(42)22-18-26)32(24-11-5-2-6-12-24)31(23-9-3-1-4-10-23)38(33,37(39)46)25-15-19-27(41)20-16-25/h1-22,33-34H/t33-,34+,38-,39-/m0/s1.

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

(1S,2S,6R,7S)-4-(2-bromophenyl)-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 705.44 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S)-4-(2-bromophenyl)-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 99693416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).