2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole

C40H26N4S — CID 58480046

IUPAC2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1cncc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3-c3ccc(-c4nc5ccccc5s4)cc3)c2)c1
InChIInChI=1S/C40H26N4S/c1-2-13-38-37(12-1)44-40(45-38)28-16-14-27(15-17-28)39-35(30-8-3-7-29(21-30)31-9-4-18-41-24-31)22-34(32-10-5-19-42-25-32)23-36(39)33-11-6-20-43-26-33/h1-26H
InChIKeyABPRDBBEELADAM-UHFFFAOYSA-N
MW594.74 g/mol
LogP10.48
Rot. Bonds6

About 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole

2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 58480046) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID58480046
Molecular FormulaC40H26N4S
Molecular Weight594.74 g/mol
Exact Mass594.19
IUPAC Name2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1cncc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3-c3ccc(-c4nc5ccccc5s4)cc3)c2)c1
InChIInChI=1S/C40H26N4S/c1-2-13-38-37(12-1)44-40(45-38)28-16-14-27(15-17-28)39-35(30-8-3-7-29(21-30)31-9-4-18-41-24-31)22-34(32-10-5-19-42-25-32)23-36(39)33-11-6-20-43-26-33/h1-26H
InChIKeyABPRDBBEELADAM-UHFFFAOYSA-N
XLogP10.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 147367577
4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 145437093
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 171440364
2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 176760162
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
CID 58480026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole (CID 58480046) is 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole is c1cncc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3-c3ccc(-c4nc5ccccc5s4)cc3)c2)c1.
What is the InChIKey of 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is ABPRDBBEELADAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4S/c1-2-13-38-37(12-1)44-40(45-38)28-16-14-27(15-17-28)39-35(30-8-3-7-29(21-30)31-9-4-18-41-24-31)22-34(32-10-5-19-42-25-32)23-36(39)33-11-6-20-43-26-33/h1-26H.
What are the key properties of 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 594.74 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58480046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).