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

C41H31NO3 — CID 98044889

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

(1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98044889) has the molecular formula C41H31NO3 and a molecular weight of 585.70 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 98044889
• Molecular Formula: C41H31NO3
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.23
• IUPAC Name: (1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c(C)c1
• InChI: InChI=1S/C41H31NO3/c1-26-23-24-32(27(2)25-26)42-37(43)35-36(38(42)44)41(31-21-13-6-14-22-31)34(29-17-9-4-10-18-29)33(28-15-7-3-8-16-28)40(35,39(41)45)30-19-11-5-12-20-30/h3-25,35-36H,1-2H3/t35-,36+,40-,41-/m0/s1
• InChIKey: AEHINMGEMPXSGX-QFMXGDCESA-N
• XLogP: 7.49
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	7.49
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-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98044889) is (1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-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,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)c(C)c1.

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

The InChIKey is AEHINMGEMPXSGX-QFMXGDCESA-N. The full InChI is InChI=1S/C41H31NO3/c1-26-23-24-32(27(2)25-26)42-37(43)35-36(38(42)44)41(31-21-13-6-14-22-31)34(29-17-9-4-10-18-29)33(28-15-7-3-8-16-28)40(35,39(41)45)30-19-11-5-12-20-30/h3-25,35-36H,1-2H3/t35-,36+,40-,41-/m0/s1.

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

(1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 585.70 g/mol, XLogP of 7.49, 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-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98044889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).