2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole

C48H30N2S — CID 145437030

IUPAC2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole
SMILESc1ccc2c(-c3cc(-c4cccc5ccccc45)c4nc(-c5ccc(-c6ccc(-c7cccc8cnccc78)cc6)cc5)sc4c3)cccc2c1
InChIInChI=1S/C48H30N2S/c1-3-13-39-33(8-1)10-5-16-42(39)38-28-45(44-17-6-11-34-9-2-4-14-41(34)44)47-46(29-38)51-48(50-47)36-24-20-32(21-25-36)31-18-22-35(23-19-31)40-15-7-12-37-30-49-27-26-43(37)40/h1-30H
InChIKeyFTXMAFYJZLNVBH-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.49
Rot. Bonds5

About 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole

2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole (PubChem CID 145437030) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole
PubChem CID145437030
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole
SMILESc1ccc2c(-c3cc(-c4cccc5ccccc45)c4nc(-c5ccc(-c6ccc(-c7cccc8cnccc78)cc6)cc5)sc4c3)cccc2c1
InChIInChI=1S/C48H30N2S/c1-3-13-39-33(8-1)10-5-16-42(39)38-28-45(44-17-6-11-34-9-2-4-14-41(34)44)47-46(29-38)51-48(50-47)36-24-20-32(21-25-36)31-18-22-35(23-19-31)40-15-7-12-37-30-49-27-26-43(37)40/h1-30H
InChIKeyFTXMAFYJZLNVBH-UHFFFAOYSA-N
XLogP13.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3-benzothiazol-2-yl]phenol
CID 138712038
5-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-isoquinolin-5-ylphenyl]isoquinoline
CID 118582355
4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 137473715
4-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]pyridine
CID 71174823
N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-1,3-benzothiazol-4-amine
CID 163726949
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015
5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130262136
4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 145437093
1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline
CID 138643909
2-naphthalen-1-yl-[1,3]thiazolo[4,5-c]pyridine
CID 170404340
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122416201
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole (CID 145437030) is 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole is c1ccc2c(-c3cc(-c4cccc5ccccc45)c4nc(-c5ccc(-c6ccc(-c7cccc8cnccc78)cc6)cc5)sc4c3)cccc2c1.
What is the InChIKey of 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole?
The InChIKey is FTXMAFYJZLNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-13-39-33(8-1)10-5-16-42(39)38-28-45(44-17-6-11-34-9-2-4-14-41(34)44)47-46(29-38)51-48(50-47)36-24-20-32(21-25-36)31-18-22-35(23-19-31)40-15-7-12-37-30-49-27-26-43(37)40/h1-30H.
What are the key properties of 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole?
2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole has a molecular weight of 666.85 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-isoquinolin-5-ylphenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3-benzothiazole is sourced from PubChem (CID 145437030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).