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

C53H33N3S — CID 169278827

IUPAC2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C53H33N3S/c1-3-14-34(15-4-1)39-30-40(47-33-38-18-7-8-19-42(38)44-20-9-10-21-45(44)47)32-41(31-39)53-55-51(36-16-5-2-6-17-36)54-52(56-53)37-28-26-35(27-29-37)43-23-13-25-49-50(43)46-22-11-12-24-48(46)57-49/h1-33H
InChIKeyQOEUPERGRDQGGL-UHFFFAOYSA-N
MW743.94 g/mol
LogP14.55
Rot. Bonds6

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

2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 169278827) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID169278827
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C53H33N3S/c1-3-14-34(15-4-1)39-30-40(47-33-38-18-7-8-19-42(38)44-20-9-10-21-45(44)47)32-41(31-39)53-55-51(36-16-5-2-6-17-36)54-52(56-53)37-28-26-35(27-29-37)43-23-13-25-49-50(43)46-22-11-12-24-48(46)57-49/h1-33H
InChIKeyQOEUPERGRDQGGL-UHFFFAOYSA-N
XLogP14.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-[3,5-di(dibenzothiophen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942701
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
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-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine (CID 169278827) is 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine is c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6sc7ccccc7c56)cc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is QOEUPERGRDQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-3-14-34(15-4-1)39-30-40(47-33-38-18-7-8-19-42(38)44-20-9-10-21-45(44)47)32-41(31-39)53-55-51(36-16-5-2-6-17-36)54-52(56-53)37-28-26-35(27-29-37)43-23-13-25-49-50(43)46-22-11-12-24-48(46)57-49/h1-33H.
What are the key properties of 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine?
2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 743.94 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 169278827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).