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

C35H21N5O — CID 168746878

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cnc(-c4ccc5c(n4)oc4ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C35H21N5O/c1-3-11-22(12-4-1)32-38-33(23-13-5-2-6-14-23)40-34(39-32)28-21-36-31(26-17-8-7-15-24(26)28)29-20-19-27-25-16-9-10-18-30(25)41-35(27)37-29/h1-21H
InChIKeySIKZKZYDNDJYRM-UHFFFAOYSA-N
MW527.59 g/mol
LogP8.38
Rot. Bonds4

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

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 168746878) has the molecular formula C35H21N5O and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID168746878
Molecular FormulaC35H21N5O
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cnc(-c4ccc5c(n4)oc4ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C35H21N5O/c1-3-11-22(12-4-1)32-38-33(23-13-5-2-6-14-23)40-34(39-32)28-21-36-31(26-17-8-7-15-24(26)28)29-20-19-27-25-16-9-10-18-30(25)41-35(27)37-29/h1-21H
InChIKeySIKZKZYDNDJYRM-UHFFFAOYSA-N
XLogP8.38
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 168746329
2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 168745760
2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 168746922
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 168746849
2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinazolin-4-yl]-[1]benzofuro[2,3-b]pyridine
CID 168747023
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]quinolin-8-yl]-[1]benzofuro[2,3-b]pyridine
CID 168746437
2-(4-dibenzofuran-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251319
2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785691
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
2-(2-dibenzofuran-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850267

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine (CID 168746878) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc(-c4ccc5c(n4)oc4ccccc45)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SIKZKZYDNDJYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5O/c1-3-11-22(12-4-1)32-38-33(23-13-5-2-6-14-23)40-34(39-32)28-21-36-31(26-17-8-7-15-24(26)28)29-20-19-27-25-16-9-10-18-30(25)41-35(27)37-29/h1-21H.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 527.59 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168746878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).