2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine

C45H27N5O — CID 168745760

IUPAC2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc7c(n6)oc6ccccc67)ncc45)c4ccccc34)n2)cc1
InChIInChI=1S/C45H27N5O/c1-3-12-28(13-4-1)42-48-43(29-14-5-2-6-15-29)50-44(49-42)36-23-22-34(31-17-7-8-18-32(31)36)33-20-11-16-30-26-40(46-27-38(30)33)39-25-24-37-35-19-9-10-21-41(35)51-45(37)47-39/h1-27H
InChIKeyNCDQAPUIFTZORO-UHFFFAOYSA-N
MW653.75 g/mol
LogP11.20
Rot. Bonds5

About 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine

2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 168745760) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID168745760
Molecular FormulaC45H27N5O
Molecular Weight653.75 g/mol
Exact Mass653.22
IUPAC Name2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc7c(n6)oc6ccccc67)ncc45)c4ccccc34)n2)cc1
InChIInChI=1S/C45H27N5O/c1-3-12-28(13-4-1)42-48-43(29-14-5-2-6-15-29)50-44(49-42)36-23-22-34(31-17-7-8-18-32(31)36)33-20-11-16-30-26-40(46-27-38(30)33)39-25-24-37-35-19-9-10-21-41(35)51-45(37)47-39/h1-27H
InChIKeyNCDQAPUIFTZORO-UHFFFAOYSA-N
XLogP11.20
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-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-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 168746922
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 168746878
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-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)isoquinolin-3-yl]-[1]benzothiolo[3,2-b]pyridine
CID 168745908
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-naphthalen-2-yl-4-(4-naphtho[6,7-b][1]benzofuran-10-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 177119688
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine
CID 169053287
2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785691
2-dibenzofuran-1-yl-4-phenyl-6-[5-(6-phenylnaphthalen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 176766233
2-dibenzofuran-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 155763951

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 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) is 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc7c(n6)oc6ccccc67)ncc45)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is NCDQAPUIFTZORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-12-28(13-4-1)42-48-43(29-14-5-2-6-15-29)50-44(49-42)36-23-22-34(31-17-7-8-18-32(31)36)33-20-11-16-30-26-40(46-27-38(30)33)39-25-24-37-35-19-9-10-21-41(35)51-45(37)47-39/h1-27H.
What are the key properties of 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine?
2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 653.75 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]isoquinolin-3-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168745760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).