7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine

C42H28N4OS — CID 166802061

IUPAC7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(C2=NC(c3ccc4ccccc4c3)NC(c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccncc5c34)N2)cc1
InChIInChI=1S/C42H28N4OS/c1-2-10-26(11-3-1)40-44-41(28-18-17-25-9-4-5-12-27(25)21-28)46-42(45-40)32-22-29(23-35-38(32)33-24-43-20-19-34(33)47-35)30-14-8-16-37-39(30)31-13-6-7-15-36(31)48-37/h1-24,41-42,46H,(H,44,45)
InChIKeyJLESUEXCULWCFG-UHFFFAOYSA-N
MW636.78 g/mol
LogP10.51
Rot. Bonds4

About 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine

7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 166802061) has the molecular formula C42H28N4OS and a molecular weight of 636.78 g/mol. Its IUPAC name is 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID166802061
Molecular FormulaC42H28N4OS
Molecular Weight636.78 g/mol
Exact Mass636.20
IUPAC Name7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(C2=NC(c3ccc4ccccc4c3)NC(c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccncc5c34)N2)cc1
InChIInChI=1S/C42H28N4OS/c1-2-10-26(11-3-1)40-44-41(28-18-17-25-9-4-5-12-27(25)21-28)46-42(45-40)32-22-29(23-35-38(32)33-24-43-20-19-34(33)47-35)30-14-8-16-37-39(30)31-13-6-7-15-36(31)48-37/h1-24,41-42,46H,(H,44,45)
InChIKeyJLESUEXCULWCFG-UHFFFAOYSA-N
XLogP10.51
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

9-(4-naphthalen-2-yl-2-phenanthren-3-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[3,2-c]pyridine
CID 166801866
5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 163412268
10-[6-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-2-yl]-[1]benzofuro[2,3-g]quinoline
CID 166800216
9-[4-[4-(2-naphthalen-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]naphthalen-1-yl]-[1]benzofuro[3,2-c]pyridine
CID 163628503
4-dibenzothiophen-3-yl-2-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029334
2-(3-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-6-phenanthren-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029886
9-[4-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-[1]benzofuro[3,2-c]pyridine
CID 166801692
6-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[3,2-g]isoquinoline
CID 166800197
10-[2-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-[1]benzofuro[2,3-g]isoquinoline
CID 166800145
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
6-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
2-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167038129

Frequently Asked Questions

What is the IUPAC name of 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 166802061) is 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc(C2=NC(c3ccc4ccccc4c3)NC(c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccncc5c34)N2)cc1.
What is the InChIKey of 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is JLESUEXCULWCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4OS/c1-2-10-26(11-3-1)40-44-41(28-18-17-25-9-4-5-12-27(25)21-28)46-42(45-40)32-22-29(23-35-38(32)33-24-43-20-19-34(33)47-35)30-14-8-16-37-39(30)31-13-6-7-15-36(31)48-37/h1-24,41-42,46H,(H,44,45).
What are the key properties of 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine?
7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 636.78 g/mol, XLogP of 10.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 166802061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).