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

C53H31N3OS — CID 134198924

IUPAC2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C53H31N3OS/c1-2-11-33(12-3-1)51-54-52(56-53(55-51)37-26-28-49-44(31-37)42-17-8-9-20-48(42)58-49)34-23-21-32(22-24-34)39-18-10-19-47-50(39)45-30-36(25-27-46(45)57-47)43-29-35-13-4-5-14-38(35)40-15-6-7-16-41(40)43/h1-31H
InChIKeyVYBRPCFYWIBDEK-UHFFFAOYSA-N
MW757.92 g/mol
LogP14.78
Rot. Bonds5

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

2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 134198924) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID134198924
Molecular FormulaC53H31N3OS
Molecular Weight757.92 g/mol
Exact Mass757.22
IUPAC Name2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C53H31N3OS/c1-2-11-33(12-3-1)51-54-52(56-53(55-51)37-26-28-49-44(31-37)42-17-8-9-20-48(42)58-49)34-23-21-32(22-24-34)39-18-10-19-47-50(39)45-30-36(25-27-46(45)57-47)43-29-35-13-4-5-14-38(35)40-15-6-7-16-41(40)43/h1-31H
InChIKeyVYBRPCFYWIBDEK-UHFFFAOYSA-N
XLogP14.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 514.78
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-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
2-dibenzothiophen-2-yl-4-[4-[6-[1-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenanthren-9-yldibenzofuran-4-yl]-8-phenanthren-9-yldibenzofuran-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155470984
2-(3-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 166743455
2-dibenzofuran-2-yl-4-[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946390
2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946720
2-dibenzofuran-2-yl-4-(9-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 148673756
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 163612201
9-[4-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166953299
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2-phenyl-4-[8-(2-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166744598
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198900

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 134198924) is 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccc(-c7cc8ccccc8c8ccccc78)cc6c45)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is VYBRPCFYWIBDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-11-33(12-3-1)51-54-52(56-53(55-51)37-26-28-49-44(31-37)42-17-8-9-20-48(42)58-49)34-23-21-32(22-24-34)39-18-10-19-47-50(39)45-30-36(25-27-46(45)57-47)43-29-35-13-4-5-14-38(35)40-15-6-7-16-41(40)43/h1-31H.
What are the key properties of 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).