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

C41H29Cl2NO3 — CID 3314488

IUPAC1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C2(c4ccc(Cl)cc4)C(=O)C3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1C
InChIInChI=1S/C41H29Cl2NO3/c1-24-13-22-32(23-25(24)2)44-37(45)35-36(38(44)46)41(29-16-20-31(43)21-17-29)34(27-11-7-4-8-12-27)33(26-9-5-3-6-10-26)40(35,39(41)47)28-14-18-30(42)19-15-28/h3-23,35-36H,1-2H3
InChIKeyGENXVHSPLNBYGD-UHFFFAOYSA-N
MW654.59 g/mol
LogP8.80
Rot. Bonds5

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

1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3314488) has the molecular formula C41H29Cl2NO3 and a molecular weight of 654.59 g/mol. Its IUPAC name is 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3314488
Molecular FormulaC41H29Cl2NO3
Molecular Weight654.59 g/mol
Exact Mass653.15
IUPAC Name1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C2(c4ccc(Cl)cc4)C(=O)C3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1C
InChIInChI=1S/C41H29Cl2NO3/c1-24-13-22-32(23-25(24)2)44-37(45)35-36(38(44)46)41(29-16-20-31(43)21-17-29)34(27-11-7-4-8-12-27)33(26-9-5-3-6-10-26)40(35,39(41)47)28-14-18-30(42)19-15-28/h3-23,35-36H,1-2H3
InChIKeyGENXVHSPLNBYGD-UHFFFAOYSA-N
XLogP8.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.59
LogP ≤ 58.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3314488) is 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccc(Cl)cc4)C(=O)C3(c3ccc(Cl)cc3)C(c3ccccc3)=C2c2ccccc2)cc1C.
What is the InChIKey of 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is GENXVHSPLNBYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29Cl2NO3/c1-24-13-22-32(23-25(24)2)44-37(45)35-36(38(44)46)41(29-16-20-31(43)21-17-29)34(27-11-7-4-8-12-27)33(26-9-5-3-6-10-26)40(35,39(41)47)28-14-18-30(42)19-15-28/h3-23,35-36H,1-2H3.
What are the key properties of 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 654.59 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 3314488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).