9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

C37H21N5O — CID 174287407

IUPAC9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cc4ccc5c6ccccc6ccc5c4cn3)nc(-c3cccc4oc5cccnc5c34)n2)cc1
InChIInChI=1S/C37H21N5O/c1-2-9-23(10-3-1)35-40-36(28-12-6-13-31-33(28)34-32(43-31)14-7-19-38-34)42-37(41-35)30-20-24-16-18-26-25-11-5-4-8-22(25)15-17-27(26)29(24)21-39-30/h1-21H
InChIKeyVTOPYVUKJHEARV-UHFFFAOYSA-N
MW551.61 g/mol
LogP9.02
Rot. Bonds3

About 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 174287407) has the molecular formula C37H21N5O and a molecular weight of 551.61 g/mol. Its IUPAC name is 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
PubChem CID174287407
Molecular FormulaC37H21N5O
Molecular Weight551.61 g/mol
Exact Mass551.17
IUPAC Name9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cc4ccc5c6ccccc6ccc5c4cn3)nc(-c3cccc4oc5cccnc5c34)n2)cc1
InChIInChI=1S/C37H21N5O/c1-2-9-23(10-3-1)35-40-36(28-12-6-13-31-33(28)34-32(43-31)14-7-19-38-34)42-37(41-35)30-20-24-16-18-26-25-11-5-4-8-22(25)15-17-27(26)29(24)21-39-30/h1-21H
InChIKeyVTOPYVUKJHEARV-UHFFFAOYSA-N
XLogP9.02
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801929
9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801334
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
3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline
CID 174301549
6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]quinoline
CID 166502716
2-phenanthren-9-yl-4-(9-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742966
2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 140946810
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,10-phenanthroline
CID 152873116
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-phenanthren-2-yl-1,3,5-triazine;2-(3-dibenzofuran-1-ylnaphthalen-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-(4-dibenzofuran-1-ylphenyl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 165025944
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054
4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168784952

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (CID 174287407) is 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is c1ccc(-c2nc(-c3cc4ccc5c6ccccc6ccc5c4cn3)nc(-c3cccc4oc5cccnc5c34)n2)cc1.
What is the InChIKey of 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is VTOPYVUKJHEARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5O/c1-2-9-23(10-3-1)35-40-36(28-12-6-13-31-33(28)34-32(43-31)14-7-19-38-34)42-37(41-35)30-20-24-16-18-26-25-11-5-4-8-22(25)15-17-27(26)29(24)21-39-30/h1-21H.
What are the key properties of 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 551.61 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 174287407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).