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

C41H30BrNO3 — CID 124600495

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

(1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 124600495) has the molecular formula C41H30BrNO3 and a molecular weight of 664.60 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 124600495
• Molecular Formula: C41H30BrNO3
• Molecular Weight: 664.60 g/mol
• Exact Mass: 663.14
• IUPAC Name: (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: Cc1ccc(C2=C(c3ccc(C)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C41H30BrNO3/c1-25-16-20-27(21-17-25)33-34(28-22-18-26(2)19-23-28)41(30-12-7-4-8-13-30)36-35(40(33,39(41)46)29-10-5-3-6-11-29)37(44)43(38(36)45)32-15-9-14-31(42)24-32/h3-24,35-36H,1-2H3/t35-,36-,40-,41-/m1/s1
• InChIKey: GRQQJMUKFPVLRV-MHDNGKQISA-N
• XLogP: 8.25
• 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	664.60
LogP ≤ 5	8.25
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 (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 124600495) is (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(C2=C(c3ccc(C)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)cc1.

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

The InChIKey is GRQQJMUKFPVLRV-MHDNGKQISA-N. The full InChI is InChI=1S/C41H30BrNO3/c1-25-16-20-27(21-17-25)33-34(28-22-18-26(2)19-23-28)41(30-12-7-4-8-13-30)36-35(40(33,39(41)46)29-10-5-3-6-11-29)37(44)43(38(36)45)32-15-9-14-31(42)24-32/h3-24,35-36H,1-2H3/t35-,36-,40-,41-/m1/s1.

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

(1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 664.60 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R)-4-(3-bromophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 124600495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).