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

C42H32ClNO3 — CID 124600492

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

(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 124600492) has the molecular formula C42H32ClNO3 and a molecular weight of 634.17 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-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,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 124600492
• Molecular Formula: C42H32ClNO3
• Molecular Weight: 634.17 g/mol
• Exact Mass: 633.21
• IUPAC Name: (1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-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(C)c(Cl)c4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C42H32ClNO3/c1-25-14-19-28(20-15-25)34-35(29-21-16-26(2)17-22-29)42(31-12-8-5-9-13-31)37-36(41(34,40(42)47)30-10-6-4-7-11-30)38(45)44(39(37)46)32-23-18-27(3)33(43)24-32/h4-24,36-37H,1-3H3/t36-,37+,41-,42-/m1/s1
• InChIKey: OLKZEIVCINJPNN-JXWCMEKSSA-N
• XLogP: 8.45
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.17
LogP ≤ 5	8.45
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,6R,7R)-4-(3-chloro-4-methylphenyl)-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,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 124600492) is (1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-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,6R,7R)-4-(3-chloro-4-methylphenyl)-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,6R,7R)-4-(3-chloro-4-methylphenyl)-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(C)c(Cl)c4)C(=O)[C@@H]23)cc1.

What is the InChIKey of (1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-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 OLKZEIVCINJPNN-JXWCMEKSSA-N. The full InChI is InChI=1S/C42H32ClNO3/c1-25-14-19-28(20-15-25)34-35(29-21-16-26(2)17-22-29)42(31-12-8-5-9-13-31)37-36(41(34,40(42)47)30-10-6-4-7-11-30)38(45)44(39(37)46)32-23-18-27(3)33(43)24-32/h4-24,36-37H,1-3H3/t36-,37+,41-,42-/m1/s1.

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

(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-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 634.17 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-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 124600492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).