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

C41H30ClNO3 — CID 124908986

IUPAC(1R,2R,6R,7R)-4-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(C2=C(c3ccc(C)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)cc1
InChIInChI=1S/C41H30ClNO3/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+/m0/s1
InChIKeyXAERMGZYJNWERK-BMPBIMJCSA-N
MW620.15 g/mol
LogP8.15
Rot. Bonds5

About (1R,2R,6R,7R)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 124908986) has the molecular formula C41H30ClNO3 and a molecular weight of 620.15 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID124908986
Molecular FormulaC41H30ClNO3
Molecular Weight620.15 g/mol
Exact Mass619.19
IUPAC Name(1R,2R,6R,7R)-4-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(C2=C(c3ccc(C)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)cc1
InChIInChI=1S/C41H30ClNO3/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+/m0/s1
InChIKeyXAERMGZYJNWERK-BMPBIMJCSA-N
XLogP8.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 124908986) is (1R,2R,6R,7R)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(Cl)c4)C(=O)[C@H]23)cc1.
What is the InChIKey of (1R,2R,6R,7R)-4-(3-chlorophenyl)-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 XAERMGZYJNWERK-BMPBIMJCSA-N. The full InChI is InChI=1S/C41H30ClNO3/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+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 620.15 g/mol, XLogP of 8.15, 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-(3-chlorophenyl)-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 124908986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).