4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

C42H24N4O — CID 168785687

IUPAC4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc2cc(-c3nc(-c4cccc5ccc6c7ccccc7ccc6c45)nc(-c4ccnc5oc6ccccc6c45)n3)ccc2c1
InChIInChI=1S/C42H24N4O/c1-2-10-28-24-29(17-16-25(28)8-1)39-44-40(46-41(45-39)35-22-23-43-42-38(35)33-13-5-6-15-36(33)47-42)34-14-7-11-27-19-20-31-30-12-4-3-9-26(30)18-21-32(31)37(27)34/h1-24H
InChIKeyOLKRKSWWLWXLJR-UHFFFAOYSA-N
MW600.68 g/mol
LogP10.78
Rot. Bonds3

About 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168785687) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID168785687
Molecular FormulaC42H24N4O
Molecular Weight600.68 g/mol
Exact Mass600.20
IUPAC Name4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc2cc(-c3nc(-c4cccc5ccc6c7ccccc7ccc6c45)nc(-c4ccnc5oc6ccccc6c45)n3)ccc2c1
InChIInChI=1S/C42H24N4O/c1-2-10-28-24-29(17-16-25(28)8-1)39-44-40(46-41(45-39)35-22-23-43-42-38(35)33-13-5-6-15-36(33)47-42)34-14-7-11-27-19-20-31-30-12-4-3-9-26(30)18-21-32(31)37(27)34/h1-24H
InChIKeyOLKRKSWWLWXLJR-UHFFFAOYSA-N
XLogP10.78
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chrysen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785220
4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 168785558
4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168784952
4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785526
1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 163659374
12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 163962549
2-chrysen-5-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 161400704
4-(4-dibenzofuran-1-yl-6-fluoranthen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785429
2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 166742467
4-[4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 166801951
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 171607648
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 166743692

Frequently Asked Questions

What is the IUPAC name of 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168785687) is 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc2cc(-c3nc(-c4cccc5ccc6c7ccccc7ccc6c45)nc(-c4ccnc5oc6ccccc6c45)n3)ccc2c1.
What is the InChIKey of 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is OLKRKSWWLWXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O/c1-2-10-28-24-29(17-16-25(28)8-1)39-44-40(46-41(45-39)35-22-23-43-42-38(35)33-13-5-6-15-36(33)47-42)34-14-7-11-27-19-20-31-30-12-4-3-9-26(30)18-21-32(31)37(27)34/h1-24H.
What are the key properties of 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 600.68 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168785687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).