9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

C40H22N4O2 — CID 166801334

IUPAC9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5cccnc5c34)n1)c1ccccc12
InChIInChI=1S/C40H22N4O2/c1-2-11-24-23(10-1)22-30(26-13-4-3-12-25(24)26)40-43-38(28-15-7-18-32-35(28)27-14-5-6-17-31(27)45-32)42-39(44-40)29-16-8-19-33-36(29)37-34(46-33)20-9-21-41-37/h1-22H
InChIKeyFOZXRDRYFNMWDT-UHFFFAOYSA-N
MW590.64 g/mol
LogP10.37
Rot. Bonds3

About 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 166801334) has the molecular formula C40H22N4O2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
PubChem CID166801334
Molecular FormulaC40H22N4O2
Molecular Weight590.64 g/mol
Exact Mass590.17
IUPAC Name9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5cccnc5c34)n1)c1ccccc12
InChIInChI=1S/C40H22N4O2/c1-2-11-24-23(10-1)22-30(26-13-4-3-12-25(24)26)40-43-38(28-15-7-18-32-35(28)27-14-5-6-17-31(27)45-32)42-39(44-40)29-16-8-19-33-36(29)37-34(46-33)20-9-21-41-37/h1-22H
InChIKeyFOZXRDRYFNMWDT-UHFFFAOYSA-N
XLogP10.37
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785526
2-dibenzofuran-1-yl-4-phenanthren-4-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 169278676
9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801929
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 174287407
2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 166743635
6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
CID 166502716
2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 167181780
2-dibenzofuran-1-yl-4,6-bis(naphtho[1,2-b][1]benzofuran-6-yl)-1,3,5-triazine
CID 176775447
2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
CID 169053906
2-dibenzofuran-1-yl-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 163770145
2-(4-dibenzofuran-1-ylnaphthalen-2-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166741639

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (CID 166801334) is 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is c1ccc2c(c1)cc(-c1nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5cccnc5c34)n1)c1ccccc12.
What is the InChIKey of 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is FOZXRDRYFNMWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2/c1-2-11-24-23(10-1)22-30(26-13-4-3-12-25(24)26)40-43-38(28-15-7-18-32-35(28)27-14-5-6-17-31(27)45-32)42-39(44-40)29-16-8-19-33-36(29)37-34(46-33)20-9-21-41-37/h1-22H.
What are the key properties of 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 590.64 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 166801334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).