11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione

C37H22N2O2 — CID 118390363

IUPAC11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4ccncc4c(=O)n1c23
InChIInChI=1S/C37H22N2O2/c40-36-31-14-8-7-13-29(31)32-20-28(21-33-30-15-16-38-22-34(30)37(41)39(36)35(32)33)27-18-25(23-9-3-1-4-10-23)17-26(19-27)24-11-5-2-6-12-24/h1-22H
InChIKeyMSZHSKMUHPNBOA-UHFFFAOYSA-N
MW526.60 g/mol
LogP7.95
Rot. Bonds3

About 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione

11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390363) has the molecular formula C37H22N2O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID118390363
Molecular FormulaC37H22N2O2
Molecular Weight526.60 g/mol
Exact Mass526.17
IUPAC Name11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4ccncc4c(=O)n1c23
InChIInChI=1S/C37H22N2O2/c40-36-31-14-8-7-13-29(31)32-20-28(21-33-30-15-16-38-22-34(30)37(41)39(36)35(32)33)27-18-25(23-9-3-1-4-10-23)17-26(19-27)24-11-5-2-6-12-24/h1-22H
InChIKeyMSZHSKMUHPNBOA-UHFFFAOYSA-N
XLogP7.95
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione 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 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390363) is 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione is O=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4ccncc4c(=O)n1c23.
What is the InChIKey of 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is MSZHSKMUHPNBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2O2/c40-36-31-14-8-7-13-29(31)32-20-28(21-33-30-15-16-38-22-34(30)37(41)39(36)35(32)33)27-18-25(23-9-3-1-4-10-23)17-26(19-27)24-11-5-2-6-12-24/h1-22H.
What are the key properties of 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 526.60 g/mol, XLogP of 7.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-diphenylphenyl)-1,5-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).