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

C41H30INO3 — CID 126010003

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

(1R,2R,6R,7R)-4-(4-iodophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 126010003) has the molecular formula C41H30INO3 and a molecular weight of 711.60 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(4-iodophenyl)-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,2R,6R,7R)-4-(4-iodophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 126010003
• Molecular Formula: C41H30INO3
• Molecular Weight: 711.60 g/mol
• Exact Mass: 711.13
• IUPAC Name: (1R,2R,6R,7R)-4-(4-iodophenyl)-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(c4ccc(I)cc4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C41H30INO3/c1-25-13-17-27(18-14-25)33-34(28-19-15-26(2)16-20-28)41(30-11-7-4-8-12-30)36-35(40(33,39(41)46)29-9-5-3-6-10-29)37(44)43(38(36)45)32-23-21-31(42)22-24-32/h3-24,35-36H,1-2H3/t35-,36-,40+,41+/m0/s1
• InChIKey: ZXESWONRBNPPJM-BMPBIMJCSA-N
• XLogP: 8.10
• 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	711.60
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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,2R,6R,7R)-4-(4-iodophenyl)-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,2R,6R,7R)-4-(4-iodophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 126010003) is (1R,2R,6R,7R)-4-(4-iodophenyl)-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,2R,6R,7R)-4-(4-iodophenyl)-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,2R,6R,7R)-4-(4-iodophenyl)-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(c4ccc(I)cc4)C(=O)[C@H]23)cc1.

What is the InChIKey of (1R,2R,6R,7R)-4-(4-iodophenyl)-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 ZXESWONRBNPPJM-BMPBIMJCSA-N. The full InChI is InChI=1S/C41H30INO3/c1-25-13-17-27(18-14-25)33-34(28-19-15-26(2)16-20-28)41(30-11-7-4-8-12-30)36-35(40(33,39(41)46)29-9-5-3-6-10-29)37(44)43(38(36)45)32-23-21-31(42)22-24-32/h3-24,35-36H,1-2H3/t35-,36-,40+,41+/m0/s1.

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

(1R,2R,6R,7R)-4-(4-iodophenyl)-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 711.60 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-(4-iodophenyl)-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 126010003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).