2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C51H29N3OS — CID 166742638

IUPAC2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7sc8c9ccccc9ccc8c7c6)cc5c34)n2)cc1
InChIInChI=1S/C51H29N3OS/c1-2-12-31(13-3-1)49-52-50(54-51(53-49)42-29-34-14-5-6-15-35(34)37-17-8-9-18-38(37)42)40-19-10-20-45-47(40)43-28-32(22-25-44(43)55-45)33-23-26-46-41(27-33)39-24-21-30-11-4-7-16-36(30)48(39)56-46/h1-29H
InChIKeyMEHCUHJQKNKUQA-UHFFFAOYSA-N
MW731.88 g/mol
LogP14.27
Rot. Bonds4

About 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 166742638) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
PubChem CID166742638
Molecular FormulaC51H29N3OS
Molecular Weight731.88 g/mol
Exact Mass731.20
IUPAC Name2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7sc8c9ccccc9ccc8c7c6)cc5c34)n2)cc1
InChIInChI=1S/C51H29N3OS/c1-2-12-31(13-3-1)49-52-50(54-51(53-49)42-29-34-14-5-6-15-35(34)37-17-8-9-18-38(37)42)40-19-10-20-45-47(40)43-28-32(22-25-44(43)55-45)33-23-26-46-41(27-33)39-24-21-30-11-4-7-16-36(30)48(39)56-46/h1-29H
InChIKeyMEHCUHJQKNKUQA-UHFFFAOYSA-N
XLogP14.27
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 514.27
H-Bond Donors ≤ 50
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-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 118507834
2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134198571
2-(8-chrysen-2-yldibenzofuran-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 140946810
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054
2-naphthalen-2-yl-4-phenanthren-9-yl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742551
2-(4-dibenzothiophen-4-ylphenyl)-4-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 139549050
2-chrysen-3-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 165017043
2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198924
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-dibenzofuran-1-yl-4-naphtho[1,2-b][1]benzothiol-3-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-3-yl-6-phenyl-1,3,5-triazine;2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167673267
2-dibenzofuran-1-yl-4-[4-[3-[6-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-6-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 155329850
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930

Frequently Asked Questions

What is the IUPAC name of 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 166742638) is 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7sc8c9ccccc9ccc8c7c6)cc5c34)n2)cc1.
What is the InChIKey of 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is MEHCUHJQKNKUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-12-31(13-3-1)49-52-50(54-51(53-49)42-29-34-14-5-6-15-35(34)37-17-8-9-18-38(37)42)40-19-10-20-45-47(40)43-28-32(22-25-44(43)55-45)33-23-26-46-41(27-33)39-24-21-30-11-4-7-16-36(30)48(39)56-46/h1-29H.
What are the key properties of 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 731.88 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166742638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).