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

C51H29N3OS — CID 166741574

IUPAC2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4oc5c(-c6cccc7sc8cc9ccccc9cc8c67)cccc5c34)n2)cc1
InChIInChI=1S/C51H29N3OS/c1-2-12-32(13-3-1)49-52-50(35-26-25-31-24-23-30-11-6-7-16-36(30)41(31)28-35)54-51(53-49)40-20-9-21-43-46(40)39-19-8-18-38(48(39)55-43)37-17-10-22-44-47(37)42-27-33-14-4-5-15-34(33)29-45(42)56-44/h1-29H
InChIKeyGQMITSBELJBYLV-UHFFFAOYSA-N
MW731.88 g/mol
LogP14.27
Rot. Bonds4

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

2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 166741574) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
PubChem CID166741574
Molecular FormulaC51H29N3OS
Molecular Weight731.88 g/mol
Exact Mass731.20
IUPAC Name2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4oc5c(-c6cccc7sc8cc9ccccc9cc8c67)cccc5c34)n2)cc1
InChIInChI=1S/C51H29N3OS/c1-2-12-32(13-3-1)49-52-50(35-26-25-31-24-23-30-11-6-7-16-36(30)41(31)28-35)54-51(53-49)40-20-9-21-43-46(40)39-19-8-18-38(48(39)55-43)37-17-10-22-44-47(37)42-27-33-14-4-5-15-34(33)29-45(42)56-44/h1-29H
InChIKeyGQMITSBELJBYLV-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-dibenzothiophen-2-yl-4-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742461
2-dibenzofuran-4-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzothiol-1-yl-1,3,5-triazine
CID 171737207
2-(9-dibenzofuran-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952912
2-dibenzofuran-4-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050381
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
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-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-(6-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166742466
2-(7-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(2-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808339
2-(2-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199430
2-[6-(2,4-diphenylphenyl)dibenzofuran-1-yl]-4-(8-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808644
2-(6-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166740940

Frequently Asked Questions

What is the IUPAC name of 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 166741574) is 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4oc5c(-c6cccc7sc8cc9ccccc9cc8c67)cccc5c34)n2)cc1.
What is the InChIKey of 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
The InChIKey is GQMITSBELJBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-12-32(13-3-1)49-52-50(35-26-25-31-24-23-30-11-6-7-16-36(30)41(31)28-35)54-51(53-49)40-20-9-21-43-46(40)39-19-8-18-38(48(39)55-43)37-17-10-22-44-47(37)42-27-33-14-4-5-15-34(33)29-45(42)56-44/h1-29H.
What are the key properties of 2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?
2-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-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-(6-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166741574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).