4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole

C37H21NS3 — CID 121425689

IUPAC4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc3c(-c4cccc5c4sc4ccccc45)ccc(-c4cccc5c4sc4ccccc45)c3s2)cc1
InChIInChI=1S/C37H21NS3/c1-2-10-22(11-3-1)37-38-33-25(28-16-8-14-26-23-12-4-6-18-31(23)39-34(26)28)20-21-30(36(33)41-37)29-17-9-15-27-24-13-5-7-19-32(24)40-35(27)29/h1-21H
InChIKeyNKCAQXHCLXFRHQ-UHFFFAOYSA-N
MW575.78 g/mol
LogP12.03
Rot. Bonds3

About 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole

4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole (PubChem CID 121425689) has the molecular formula C37H21NS3 and a molecular weight of 575.78 g/mol. Its IUPAC name is 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole
PubChem CID121425689
Molecular FormulaC37H21NS3
Molecular Weight575.78 g/mol
Exact Mass575.08
IUPAC Name4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc3c(-c4cccc5c4sc4ccccc45)ccc(-c4cccc5c4sc4ccccc45)c3s2)cc1
InChIInChI=1S/C37H21NS3/c1-2-10-22(11-3-1)37-38-33-25(28-16-8-14-26-23-12-4-6-18-31(23)39-34(26)28)20-21-30(36(33)41-37)29-17-9-15-27-24-13-5-7-19-32(24)40-35(27)29/h1-21H
InChIKeyNKCAQXHCLXFRHQ-UHFFFAOYSA-N
XLogP12.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126
5-dibenzothiophen-4-yl-2,3-diphenylquinoxaline
CID 147004668
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632160
4,7-bis(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-1,3-benzothiazole
CID 121425788
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164942648

Frequently Asked Questions

What is the IUPAC name of 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole?
The IUPAC name of 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole (CID 121425689) is 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc3c(-c4cccc5c4sc4ccccc45)ccc(-c4cccc5c4sc4ccccc45)c3s2)cc1.
What is the InChIKey of 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole?
The InChIKey is NKCAQXHCLXFRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS3/c1-2-10-22(11-3-1)37-38-33-25(28-16-8-14-26-23-12-4-6-18-31(23)39-34(26)28)20-21-30(36(33)41-37)29-17-9-15-27-24-13-5-7-19-32(24)40-35(27)29/h1-21H.
What are the key properties of 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole?
4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole has a molecular weight of 575.78 g/mol, XLogP of 12.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(dibenzothiophen-4-yl)-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 121425689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).