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

C38H22N4O — CID 168784952

IUPAC4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc4c3ccc3c5ccccc5ccc43)nc(-c3ccnc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C38H22N4O/c1-2-10-24(11-3-1)35-40-36(42-37(41-35)32-21-22-39-38-34(32)31-13-6-7-16-33(31)43-38)30-15-8-14-26-28-18-17-23-9-4-5-12-25(23)27(28)19-20-29(26)30/h1-22H
InChIKeyVTJUACVOUHDPNL-UHFFFAOYSA-N
MW550.62 g/mol
LogP9.63
Rot. Bonds3

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

4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168784952) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID168784952
Molecular FormulaC38H22N4O
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc4c3ccc3c5ccccc5ccc43)nc(-c3ccnc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C38H22N4O/c1-2-10-24(11-3-1)35-40-36(42-37(41-35)32-21-22-39-38-34(32)31-13-6-7-16-33(31)43-38)30-15-8-14-26-28-18-17-23-9-4-5-12-25(23)27(28)19-20-29(26)30/h1-22H
InChIKeyVTJUACVOUHDPNL-UHFFFAOYSA-N
XLogP9.63
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 168785394
4-(4-chrysen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785687
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-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785220
4-(4-fluoranthen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785351
4-[4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 166801951
4-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785526
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
5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785356
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
4-(4-dibenzofuran-1-yl-6-fluoranthen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785429
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925

Frequently Asked Questions

What is the IUPAC name of 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168784952) is 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc(-c2nc(-c3cccc4c3ccc3c5ccccc5ccc43)nc(-c3ccnc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VTJUACVOUHDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-2-10-24(11-3-1)35-40-36(42-37(41-35)32-21-22-39-38-34(32)31-13-6-7-16-33(31)43-38)30-15-8-14-26-28-18-17-23-9-4-5-12-25(23)27(28)19-20-29(26)30/h1-22H.
What are the key properties of 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 550.62 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168784952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).