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

C41H25N5O — CID 168747076

IUPAC1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccccc5c(-c5nccc6c5oc5ccccc56)n4)c3)n2)cc1
InChIInChI=1S/C41H25N5O/c1-3-12-26(13-4-1)39-44-40(27-14-5-2-6-15-27)46-41(45-39)30-18-11-17-29(24-30)34-25-28-16-7-8-19-31(28)36(43-34)37-38-33(22-23-42-37)32-20-9-10-21-35(32)47-38/h1-25H
InChIKeyPZKUJENAZMKQBY-UHFFFAOYSA-N
MW603.69 g/mol
LogP10.05
Rot. Bonds5

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

1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 168747076) has the molecular formula C41H25N5O and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine
PubChem CID168747076
Molecular FormulaC41H25N5O
Molecular Weight603.69 g/mol
Exact Mass603.21
IUPAC Name1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccccc5c(-c5nccc6c5oc5ccccc56)n4)c3)n2)cc1
InChIInChI=1S/C41H25N5O/c1-3-12-26(13-4-1)39-44-40(27-14-5-2-6-15-27)46-41(45-39)30-18-11-17-29(24-30)34-25-28-16-7-8-19-31(28)36(43-34)37-38-33(22-23-42-37)32-20-9-10-21-35(32)47-38/h1-25H
InChIKeyPZKUJENAZMKQBY-UHFFFAOYSA-N
XLogP10.05
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 118245530
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-8-yl]-[1]benzofuro[2,3-c]pyridine
CID 168746129
1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine
CID 168746067
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154613834
2-dibenzofuran-4-yl-4-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723720
2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262741
2-(3-naphtho[1,2-b][1]benzofuran-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 155473814
4-dibenzofuran-2-yl-6-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171584969
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidine
CID 130465796
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 154613978
3-(3-dibenzofuran-4-ylphenyl)-1-phenyl-2,7-naphthyridine
CID 118491237
4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261958

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine (CID 168747076) is 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5ccccc5c(-c5nccc6c5oc5ccccc56)n4)c3)n2)cc1.
What is the InChIKey of 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is PZKUJENAZMKQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5O/c1-3-12-26(13-4-1)39-44-40(27-14-5-2-6-15-27)46-41(45-39)30-18-11-17-29(24-30)34-25-28-16-7-8-19-31(28)36(43-34)37-38-33(22-23-42-37)32-20-9-10-21-35(32)47-38/h1-25H.
What are the key properties of 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine?
1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 603.69 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 168747076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).