5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

C38H34N2O4 — CID 4206649

IUPAC5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCc1ccc(N2C(=O)C3CC(c4ccccc4)=C4C5C=CC(C6C(=O)N(c7ccc(C)cc7C)C(=O)C56)C4C3C2=O)c(C)c1
InChIInChI=1S/C38H34N2O4/c1-19-10-14-28(21(3)16-19)39-35(41)27-18-26(23-8-6-5-7-9-23)30-24-12-13-25(31(30)34(27)38(39)44)33-32(24)36(42)40(37(33)43)29-15-11-20(2)17-22(29)4/h5-17,24-25,27,31-34H,18H2,1-4H3
InChIKeyUPVNDOLEGCJHBD-UHFFFAOYSA-N
MW582.70 g/mol
LogP6.12
Rot. Bonds3

About 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (PubChem CID 4206649) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
PubChem CID4206649
Molecular FormulaC38H34N2O4
Molecular Weight582.70 g/mol
Exact Mass582.25
IUPAC Name5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCc1ccc(N2C(=O)C3CC(c4ccccc4)=C4C5C=CC(C6C(=O)N(c7ccc(C)cc7C)C(=O)C56)C4C3C2=O)c(C)c1
InChIInChI=1S/C38H34N2O4/c1-19-10-14-28(21(3)16-19)39-35(41)27-18-26(23-8-6-5-7-9-23)30-24-12-13-25(31(30)34(27)38(39)44)33-32(24)36(42)40(37(33)43)29-15-11-20(2)17-22(29)4/h5-17,24-25,27,31-34H,18H2,1-4H3
InChIKeyUPVNDOLEGCJHBD-UHFFFAOYSA-N
XLogP6.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The IUPAC name of 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 4206649) is 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.
What is the SMILES notation for 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The canonical SMILES for 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is Cc1ccc(N2C(=O)C3CC(c4ccccc4)=C4C5C=CC(C6C(=O)N(c7ccc(C)cc7C)C(=O)C56)C4C3C2=O)c(C)c1.
What is the InChIKey of 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The InChIKey is UPVNDOLEGCJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O4/c1-19-10-14-28(21(3)16-19)39-35(41)27-18-26(23-8-6-5-7-9-23)30-24-12-13-25(31(30)34(27)38(39)44)33-32(24)36(42)40(37(33)43)29-15-11-20(2)17-22(29)4/h5-17,24-25,27,31-34H,18H2,1-4H3.
What are the key properties of 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone has a molecular weight of 582.70 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-bis(2,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is sourced from PubChem (CID 4206649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).