2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C47H31N3OS — CID 167029335

IUPAC2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cc4ccccc4c4ccccc34)NC(c3c(-c4cccc5c4sc4ccccc45)ccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C47H31N3OS/c1-2-13-28(14-3-1)45-48-46(38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)50-47(49-45)43-34(25-26-40-42(43)37-20-8-10-23-39(37)51-40)36-22-12-21-35-33-19-9-11-24-41(33)52-44(35)36/h1-27,46-47,50H,(H,48,49)
InChIKeySTKZLHJFBFCEJZ-UHFFFAOYSA-N
MW685.85 g/mol
LogP12.26
Rot. Bonds4

About 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167029335) has the molecular formula C47H31N3OS and a molecular weight of 685.85 g/mol. Its IUPAC name is 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID167029335
Molecular FormulaC47H31N3OS
Molecular Weight685.85 g/mol
Exact Mass685.22
IUPAC Name2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cc4ccccc4c4ccccc34)NC(c3c(-c4cccc5c4sc4ccccc45)ccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C47H31N3OS/c1-2-13-28(14-3-1)45-48-46(38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)50-47(49-45)43-34(25-26-40-42(43)37-20-8-10-23-39(37)51-40)36-22-12-21-35-33-19-9-11-24-41(33)52-44(35)36/h1-27,46-47,50H,(H,48,49)
InChIKeySTKZLHJFBFCEJZ-UHFFFAOYSA-N
XLogP12.26
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 170145482
5-(2-dibenzofuran-1-yl-4-phenanthren-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-[1]benzofuro[2,3-c]pyridine
CID 166801343
9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole
CID 166962264
1-[3-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-2-yl]-[1]benzofuro[2,3-b]quinoline
CID 166800136
6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132642
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
6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132650
10-[2-(4-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-g]quinoline
CID 166800231
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167029335) is 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2=NC(c3cc4ccccc4c4ccccc34)NC(c3c(-c4cccc5c4sc4ccccc45)ccc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is STKZLHJFBFCEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3OS/c1-2-13-28(14-3-1)45-48-46(38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)50-47(49-45)43-34(25-26-40-42(43)37-20-8-10-23-39(37)51-40)36-22-12-21-35-33-19-9-11-24-41(33)52-44(35)36/h1-27,46-47,50H,(H,48,49).
What are the key properties of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 685.85 g/mol, XLogP of 12.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167029335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).