3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine

C40H22N4OS — CID 174108689

IUPAC3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cc4oc5ccccc5c4cn3)nc(-c3cccc4sc5ccccc5c34)n1)c1ccccc12
InChIInChI=1S/C40H22N4OS/c1-2-11-24-23(10-1)20-30(26-13-4-3-12-25(24)26)39-42-38(29-16-9-19-36-37(29)28-15-6-8-18-35(28)46-36)43-40(44-39)32-21-34-31(22-41-32)27-14-5-7-17-33(27)45-34/h1-22H
InChIKeyCHWWJKMQIDWGFP-UHFFFAOYSA-N
MW606.71 g/mol
LogP10.84
Rot. Bonds3

About 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine

3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 174108689) has the molecular formula C40H22N4OS and a molecular weight of 606.71 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID174108689
Molecular FormulaC40H22N4OS
Molecular Weight606.71 g/mol
Exact Mass606.15
IUPAC Name3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cc4oc5ccccc5c4cn3)nc(-c3cccc4sc5ccccc5c34)n1)c1ccccc12
InChIInChI=1S/C40H22N4OS/c1-2-11-24-23(10-1)20-30(26-13-4-3-12-25(24)26)39-42-38(29-16-9-19-36-37(29)28-15-6-8-18-35(28)46-36)43-40(44-39)32-21-34-31(22-41-32)27-14-5-7-17-33(27)45-34/h1-22H
InChIKeyCHWWJKMQIDWGFP-UHFFFAOYSA-N
XLogP10.84
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 139304980
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 163612201
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzofuran-1-yl-4-phenyl-6-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 166569985
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
2-(5-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-naphtho[3,2-b][1]benzofuran-8-yl-1,3,5-triazine
CID 174198311
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-phenylphenanthren-2-yl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-phenanthren-1-yl-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 165083510
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-benzo[g]phenanthren-4-yl-4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazine
CID 170015313
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 174108689) is 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc2c(c1)cc(-c1nc(-c3cc4oc5ccccc5c4cn3)nc(-c3cccc4sc5ccccc5c34)n1)c1ccccc12.
What is the InChIKey of 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is CHWWJKMQIDWGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4OS/c1-2-11-24-23(10-1)20-30(26-13-4-3-12-25(24)26)39-42-38(29-16-9-19-36-37(29)28-15-6-8-18-35(28)46-36)43-40(44-39)32-21-34-31(22-41-32)27-14-5-7-17-33(27)45-34/h1-22H.
What are the key properties of 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 606.71 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 174108689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).