11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

C36H21N3O2 — CID 118390361

IUPAC11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4nccnc4c(=O)n1c23
InChIInChI=1S/C36H21N3O2/c40-35-29-14-8-7-13-28(29)30-20-27(21-31-32-33(38-16-15-37-32)36(41)39(35)34(30)31)26-18-24(22-9-3-1-4-10-22)17-25(19-26)23-11-5-2-6-12-23/h1-21H
InChIKeyJPLMKXVOYWEGAK-UHFFFAOYSA-N
MW527.58 g/mol
LogP7.35
Rot. Bonds3

About 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390361) has the molecular formula C36H21N3O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID118390361
Molecular FormulaC36H21N3O2
Molecular Weight527.58 g/mol
Exact Mass527.16
IUPAC Name11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4nccnc4c(=O)n1c23
InChIInChI=1S/C36H21N3O2/c40-35-29-14-8-7-13-28(29)30-20-27(21-31-32-33(38-16-15-37-32)36(41)39(35)34(30)31)26-18-24(22-9-3-1-4-10-22)17-25(19-26)23-11-5-2-6-12-23/h1-21H
InChIKeyJPLMKXVOYWEGAK-UHFFFAOYSA-N
XLogP7.35
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390361) is 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is O=c1c2ccccc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4nccnc4c(=O)n1c23.
What is the InChIKey of 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is JPLMKXVOYWEGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O2/c40-35-29-14-8-7-13-28(29)30-20-27(21-31-32-33(38-16-15-37-32)36(41)39(35)34(30)31)26-18-24(22-9-3-1-4-10-22)17-25(19-26)23-11-5-2-6-12-23/h1-21H.
What are the key properties of 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 527.58 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-diphenylphenyl)-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).