2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

C45H27N3S — CID 171445753

IUPAC2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C45H27N3S/c1-2-12-28(13-3-1)29-14-10-15-30(26-29)43-46-44(48-45(47-43)39-22-11-21-38-37-20-8-9-23-41(37)49-42(38)39)31-24-25-36-34-18-5-4-16-32(34)33-17-6-7-19-35(33)40(36)27-31/h1-27H
InChIKeyOKBGHSANTRPAAR-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 171445753) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
PubChem CID171445753
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C45H27N3S/c1-2-12-28(13-3-1)29-14-10-15-30(26-29)43-46-44(48-45(47-43)39-22-11-21-38-37-20-8-9-23-41(37)49-42(38)39)31-24-25-36-34-18-5-4-16-32(34)33-17-6-7-19-35(33)40(36)27-31/h1-27H
InChIKeyOKBGHSANTRPAAR-UHFFFAOYSA-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 ≤ 500641.80
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-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441895
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139441909

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (CID 171445753) is 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
The InChIKey is OKBGHSANTRPAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-12-28(13-3-1)29-14-10-15-30(26-29)43-46-44(48-45(47-43)39-22-11-21-38-37-20-8-9-23-41(37)49-42(38)39)31-24-25-36-34-18-5-4-16-32(34)33-17-6-7-19-35(33)40(36)27-31/h1-27H.
What are the key properties of 2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 641.80 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-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 171445753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).