2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine

C53H31N3S2 — CID 140946192

IUPAC2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-c3cccc4sc5ccc(-c6cc7ccccc7c7ccccc67)cc5c34)n2)cc1
InChIInChI=1S/C53H31N3S2/c1-2-13-32(14-3-1)51-54-52(35-25-27-41-40-20-10-11-23-46(40)58-49(41)31-35)56-53(55-51)43-21-9-8-19-39(43)42-22-12-24-48-50(42)45-30-34(26-28-47(45)57-48)44-29-33-15-4-5-16-36(33)37-17-6-7-18-38(37)44/h1-31H
InChIKeyCEAFABTZRJWKSW-UHFFFAOYSA-N
MW773.99 g/mol
LogP15.25
Rot. Bonds5

About 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 140946192) has the molecular formula C53H31N3S2 and a molecular weight of 773.99 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID140946192
Molecular FormulaC53H31N3S2
Molecular Weight773.99 g/mol
Exact Mass773.20
IUPAC Name2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-c3cccc4sc5ccc(-c6cc7ccccc7c7ccccc67)cc5c34)n2)cc1
InChIInChI=1S/C53H31N3S2/c1-2-13-32(14-3-1)51-54-52(35-25-27-41-40-20-10-11-23-46(40)58-49(41)31-35)56-53(55-51)43-21-9-8-19-39(43)42-22-12-24-48-50(42)45-30-34(26-28-47(45)57-48)44-29-33-15-4-5-16-36(33)37-17-6-7-18-38(37)44/h1-31H
InChIKeyCEAFABTZRJWKSW-UHFFFAOYSA-N
XLogP15.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.99
LogP ≤ 515.25
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-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946720
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199446
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 168795993
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2-(3-dibenzothiophen-1-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402475
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-[8-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192267
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134199250

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 140946192) is 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-c3cccc4sc5ccc(-c6cc7ccccc7c7ccccc67)cc5c34)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is CEAFABTZRJWKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S2/c1-2-13-32(14-3-1)51-54-52(35-25-27-41-40-20-10-11-23-46(40)58-49(41)31-35)56-53(55-51)43-21-9-8-19-39(43)42-22-12-24-48-50(42)45-30-34(26-28-47(45)57-48)44-29-33-15-4-5-16-36(33)37-17-6-7-18-38(37)44/h1-31H.
What are the key properties of 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 773.99 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 140946192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).