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

C44H26N4O — CID 168785691

IUPAC2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5nc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c34)n2)cc1
InChIInChI=1S/C44H26N4O/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)35-16-9-17-39-40(35)36-24-25-38(45-44(36)49-39)31-19-18-28-21-22-33-32-15-8-7-10-27(32)20-23-34(33)37(28)26-31/h1-26H
InChIKeyHWLDLJHNLXQNPZ-UHFFFAOYSA-N
MW626.72 g/mol
LogP11.29
Rot. Bonds4

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

2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168785691) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID168785691
Molecular FormulaC44H26N4O
Molecular Weight626.72 g/mol
Exact Mass626.21
IUPAC Name2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5nc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c34)n2)cc1
InChIInChI=1S/C44H26N4O/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)35-16-9-17-39-40(35)36-24-25-38(45-44(36)49-39)31-19-18-28-21-22-33-32-15-8-7-10-27(32)20-23-34(33)37(28)26-31/h1-26H
InChIKeyHWLDLJHNLXQNPZ-UHFFFAOYSA-N
XLogP11.29
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 511.29
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

2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 165043779
2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742966
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742506
2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741117
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742412
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-(7-phenanthren-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741783
2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 140946810
[3-(4-chrysen-3-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane
CID 166569924
2-chrysen-3-yl-4-[7-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-[6-[4-phenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]chrysen-1-yl]phenyl]-1,3,5-triazine
CID 170016012
2-phenyl-4-(7-phenyldibenzofuran-1-yl)-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 174314692
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168785691) is 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5nc(-c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c34)n2)cc1.
What is the InChIKey of 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HWLDLJHNLXQNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)35-16-9-17-39-40(35)36-24-25-38(45-44(36)49-39)31-19-18-28-21-22-33-32-15-8-7-10-27(32)20-23-34(33)37(28)26-31/h1-26H.
What are the key properties of 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 626.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168785691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).