2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole

C52H32N2S2 — CID 170228942

IUPAC2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2cc3ccccc3s2)cc(-c2cc(-c3cccc(-c4nc5ccccc5s4)c3)c(-c3cccc4ccccc34)nc2-c2cccc3ccccc23)c1
InChIInChI=1S/C52H32N2S2/c1-4-22-40-33(13-1)16-11-24-42(40)50-44(35-18-9-20-37(29-35)49-31-38-15-3-7-27-47(38)55-49)32-45(51(54-50)43-25-12-17-34-14-2-5-23-41(34)43)36-19-10-21-39(30-36)52-53-46-26-6-8-28-48(46)56-52/h1-32H
InChIKeyPNHCRJCPYVIIPJ-UHFFFAOYSA-N
MW748.98 g/mol
LogP15.21
Rot. Bonds6

About 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole

2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole (PubChem CID 170228942) has the molecular formula C52H32N2S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole
PubChem CID170228942
Molecular FormulaC52H32N2S2
Molecular Weight748.98 g/mol
Exact Mass748.20
IUPAC Name2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2cc3ccccc3s2)cc(-c2cc(-c3cccc(-c4nc5ccccc5s4)c3)c(-c3cccc4ccccc34)nc2-c2cccc3ccccc23)c1
InChIInChI=1S/C52H32N2S2/c1-4-22-40-33(13-1)16-11-24-42(40)50-44(35-18-9-20-37(29-35)49-31-38-15-3-7-27-47(38)55-49)32-45(51(54-50)43-25-12-17-34-14-2-5-23-41(34)43)36-19-10-21-39(30-36)52-53-46-26-6-8-28-48(46)56-52/h1-32H
InChIKeyPNHCRJCPYVIIPJ-UHFFFAOYSA-N
XLogP15.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene
CID 59866469
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833
2-[3-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 163934353
2-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-naphthalen-1-ylphenyl)furan
CID 143850854
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole (CID 170228942) is 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole is c1cc(-c2cc3ccccc3s2)cc(-c2cc(-c3cccc(-c4nc5ccccc5s4)c3)c(-c3cccc4ccccc34)nc2-c2cccc3ccccc23)c1.
What is the InChIKey of 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole?
The InChIKey is PNHCRJCPYVIIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2/c1-4-22-40-33(13-1)16-11-24-42(40)50-44(35-18-9-20-37(29-35)49-31-38-15-3-7-27-47(38)55-49)32-45(51(54-50)43-25-12-17-34-14-2-5-23-41(34)43)36-19-10-21-39(30-36)52-53-46-26-6-8-28-48(46)56-52/h1-32H.
What are the key properties of 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole?
2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole has a molecular weight of 748.98 g/mol, XLogP of 15.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 170228942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).