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

C36H30N2O4 — CID 3119624

IUPAC5,14-bis(4-methylphenyl)-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)cc7)C(=O)C56)C4C3C2=O)cc1
InChIInChI=1S/C36H30N2O4/c1-19-8-12-22(13-9-19)37-33(39)27-18-26(21-6-4-3-5-7-21)28-24-16-17-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)23-14-10-20(2)11-15-23/h3-17,24-25,27,29-32H,18H2,1-2H3
InChIKeyDAOOMLMAPFAKCT-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.50
Rot. Bonds3

About 5,14-bis(4-methylphenyl)-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(4-methylphenyl)-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 3119624) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 5,14-bis(4-methylphenyl)-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(4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
PubChem CID3119624
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name5,14-bis(4-methylphenyl)-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)cc7)C(=O)C56)C4C3C2=O)cc1
InChIInChI=1S/C36H30N2O4/c1-19-8-12-22(13-9-19)37-33(39)27-18-26(21-6-4-3-5-7-21)28-24-16-17-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)23-14-10-20(2)11-15-23/h3-17,24-25,27,29-32H,18H2,1-2H3
InChIKeyDAOOMLMAPFAKCT-UHFFFAOYSA-N
XLogP5.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5,14-bis(4-methylphenyl)-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(4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 3119624) is 5,14-bis(4-methylphenyl)-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(4-methylphenyl)-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(4-methylphenyl)-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)cc7)C(=O)C56)C4C3C2=O)cc1.
What is the InChIKey of 5,14-bis(4-methylphenyl)-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 DAOOMLMAPFAKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-19-8-12-22(13-9-19)37-33(39)27-18-26(21-6-4-3-5-7-21)28-24-16-17-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)23-14-10-20(2)11-15-23/h3-17,24-25,27,29-32H,18H2,1-2H3.
What are the key properties of 5,14-bis(4-methylphenyl)-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(4-methylphenyl)-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 554.65 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-bis(4-methylphenyl)-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 3119624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).