4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole

C48H28N2O2S — CID 137473715

IUPAC4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
SMILESc1cncc(-c2nc3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3s2)c1
InChIInChI=1S/C48H28N2O2S/c1-3-15-42-37(9-1)39-13-5-11-35(46(39)51-42)30-19-17-29(18-20-30)34-26-41(45-44(27-34)53-48(50-45)33-8-7-25-49-28-33)32-23-21-31(22-24-32)36-12-6-14-40-38-10-2-4-16-43(38)52-47(36)40/h1-28H
InChIKeyPVANRKZKICDKRX-UHFFFAOYSA-N
MW696.83 g/mol
LogP13.83
Rot. Bonds5

About 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole

4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole (PubChem CID 137473715) has the molecular formula C48H28N2O2S and a molecular weight of 696.83 g/mol. Its IUPAC name is 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
PubChem CID137473715
Molecular FormulaC48H28N2O2S
Molecular Weight696.83 g/mol
Exact Mass696.19
IUPAC Name4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
SMILESc1cncc(-c2nc3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3s2)c1
InChIInChI=1S/C48H28N2O2S/c1-3-15-42-37(9-1)39-13-5-11-35(46(39)51-42)30-19-17-29(18-20-30)34-26-41(45-44(27-34)53-48(50-45)33-8-7-25-49-28-33)32-23-21-31(22-24-32)36-12-6-14-40-38-10-2-4-16-43(38)52-47(36)40/h1-28H
InChIKeyPVANRKZKICDKRX-UHFFFAOYSA-N
XLogP13.83
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.83
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-3-yl-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466134
3-[4-[4-[6-[4-(4-pyridin-3-ylphenyl)phenyl]dibenzofuran-4-yl]phenyl]phenyl]pyridine
CID 171761270
7-(3-dibenzofuran-4-ylphenyl)-2-phenylbenzo[e][1,3]benzothiazole
CID 138633704
N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline;N-(4-phenylphenyl)dibenzofuran-3-amine;4-phenyl-N-(4-pyridin-3-ylphenyl)aniline
CID 162046042
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
CID 171411617
2-(6-dibenzothiophen-2-yl-3-pyridinyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 176760162
4-[3-dibenzofuran-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine
CID 171585346
2-dibenzofuran-4-yl-4-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-6-phenyl-1,3,5-triazine
CID 154949955
10-dibenzofuran-4-yl-2-(3,5-dipyridin-3-ylphenyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121442006
2-dibenzofuran-4-yl-4-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079086
6-(3-dibenzofuran-4-ylphenyl)-2,4-bis(4-phenylphenyl)-1,3-benzoxazole
CID 137473418

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
The IUPAC name of 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole (CID 137473715) is 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole.
What is the SMILES notation for 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
The canonical SMILES for 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole is c1cncc(-c2nc3c(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3s2)c1.
What is the InChIKey of 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
The InChIKey is PVANRKZKICDKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O2S/c1-3-15-42-37(9-1)39-13-5-11-35(46(39)51-42)30-19-17-29(18-20-30)34-26-41(45-44(27-34)53-48(50-45)33-8-7-25-49-28-33)32-23-21-31(22-24-32)36-12-6-14-40-38-10-2-4-16-43(38)52-47(36)40/h1-28H.
What are the key properties of 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole has a molecular weight of 696.83 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole is sourced from PubChem (CID 137473715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).