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

C38H24N4O — CID 166801245

IUPAC5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(C2N=C(c3ccc4ccc5c6ccccc6ccc5c4c3)NC(c3cccc4oc5ncccc5c34)=N2)cc1
InChIInChI=1S/C38H24N4O/c1-2-9-25(10-3-1)35-40-36(42-37(41-35)30-12-6-14-33-34(30)31-13-7-21-39-38(31)43-33)26-16-15-24-18-19-28-27-11-5-4-8-23(27)17-20-29(28)32(24)22-26/h1-22,35H,(H,40,41,42)
InChIKeyCVLAINIJWJPCPL-UHFFFAOYSA-N
MW552.64 g/mol
LogP8.94
Rot. Bonds3

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

5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 166801245) has the molecular formula C38H24N4O and a molecular weight of 552.64 g/mol. Its IUPAC name is 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID166801245
Molecular FormulaC38H24N4O
Molecular Weight552.64 g/mol
Exact Mass552.20
IUPAC Name5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(C2N=C(c3ccc4ccc5c6ccccc6ccc5c4c3)NC(c3cccc4oc5ncccc5c34)=N2)cc1
InChIInChI=1S/C38H24N4O/c1-2-9-25(10-3-1)35-40-36(42-37(41-35)30-12-6-14-33-34(30)31-13-7-21-39-38(31)43-33)26-16-15-24-18-19-28-27-11-5-4-8-23(27)17-20-29(28)32(24)22-26/h1-22,35H,(H,40,41,42)
InChIKeyCVLAINIJWJPCPL-UHFFFAOYSA-N
XLogP8.94
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801253
9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 166801457
2-(9-naphthalen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961458
4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158958108
9-(4-naphthalen-2-yl-6-phenanthren-3-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 172508104
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 171054220
9-[6-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 163907995
2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
CID 166801326
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 156549192
4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167419816

Frequently Asked Questions

What is the IUPAC name of 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 166801245) is 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc(C2N=C(c3ccc4ccc5c6ccccc6ccc5c4c3)NC(c3cccc4oc5ncccc5c34)=N2)cc1.
What is the InChIKey of 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is CVLAINIJWJPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O/c1-2-9-25(10-3-1)35-40-36(42-37(41-35)30-12-6-14-33-34(30)31-13-7-21-39-38(31)43-33)26-16-15-24-18-19-28-27-11-5-4-8-23(27)17-20-29(28)32(24)22-26/h1-22,35H,(H,40,41,42).
What are the key properties of 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 552.64 g/mol, XLogP of 8.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 166801245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).