2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine

C45H27N3S — CID 168770379

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)cccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)39-24-12-23-38-37-22-11-21-31(41(37)49-42(38)39)30-25-26-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)40(36)27-30/h1-27H/i1D,3D,4D,13D,14D
InChIKeyPPQIKNFBQBZRRX-CULCNESPSA-N
MW646.83 g/mol
LogP12.37
Rot. Bonds4

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 168770379) has the molecular formula C45H27N3S and a molecular weight of 646.83 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine
PubChem CID168770379
Molecular FormulaC45H27N3S
Molecular Weight646.83 g/mol
Exact Mass646.22
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)cccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)39-24-12-23-38-37-22-11-21-31(41(37)49-42(38)39)30-25-26-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)40(36)27-30/h1-27H/i1D,3D,4D,13D,14D
InChIKeyPPQIKNFBQBZRRX-CULCNESPSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 512.37
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-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153494890
2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 164788714
2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164942712
2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 153494950
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 176831507
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166048412
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
2-dibenzothiophen-4-yl-4-[7-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770134
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 153494941
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769827
2,4-diphenyl-6-[3-[6-(4-phenylphenyl)-7-[3-[6-(3-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 139454848

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine (CID 168770379) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)cccc34)n2)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine?
The InChIKey is PPQIKNFBQBZRRX-CULCNESPSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)39-24-12-23-38-37-22-11-21-31(41(37)49-42(38)39)30-25-26-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)40(36)27-30/h1-27H/i1D,3D,4D,13D,14D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine?
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine has a molecular weight of 646.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 168770379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).