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

C41H25N5O — CID 168746067

IUPAC1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5nccc6oc7ccccc7c56)cc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C41H25N5O/c1-3-11-27(12-4-1)39-44-40(28-13-5-2-6-14-28)46-41(45-39)29-21-19-26(20-22-29)37-31-16-8-7-15-30(31)25-33(43-37)38-36-32-17-9-10-18-34(32)47-35(36)23-24-42-38/h1-25H
InChIKeyYRIRQELBBMYTJZ-UHFFFAOYSA-N
MW603.69 g/mol
LogP10.05
Rot. Bonds5

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

1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 168746067) has the molecular formula C41H25N5O and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine
PubChem CID168746067
Molecular FormulaC41H25N5O
Molecular Weight603.69 g/mol
Exact Mass603.21
IUPAC Name1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5nccc6oc7ccccc7c56)cc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C41H25N5O/c1-3-11-27(12-4-1)39-44-40(28-13-5-2-6-14-28)46-41(45-39)29-21-19-26(20-22-29)37-31-16-8-7-15-30(31)25-33(43-37)38-36-32-17-9-10-18-34(32)47-35(36)23-24-42-38/h1-25H
InChIKeyYRIRQELBBMYTJZ-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-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 168746500
1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-1-yl]-[1]benzofuro[2,3-c]pyridine
CID 168747076
1-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
CID 134218132
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-quinolin-2-yl-[1]benzofuro[3,2-c]pyridine
CID 168746654
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839
1-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 118245530
12-[4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 163598210
1-(4-chrysen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 163659374
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-phenylisoquinoline;2-[4-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165040763
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139303458
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246237
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine (CID 168746067) is 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5nccc6oc7ccccc7c56)cc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is YRIRQELBBMYTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5O/c1-3-11-27(12-4-1)39-44-40(28-13-5-2-6-14-28)46-41(45-39)29-21-19-26(20-22-29)37-31-16-8-7-15-30(31)25-33(43-37)38-36-32-17-9-10-18-34(32)47-35(36)23-24-42-38/h1-25H.
What are the key properties of 1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine?
1-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-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-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinolin-3-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 168746067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).