4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole

C39H25N3S — CID 153310370

IUPAC4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc(-c6ccccc6)nc45)c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H25N3S/c1-4-13-26(14-5-1)34-25-35(41-38(40-34)27-15-6-2-7-16-27)32-24-23-31(29-19-10-11-20-30(29)32)33-21-12-22-36-37(33)42-39(43-36)28-17-8-3-9-18-28/h1-25H
InChIKeyXUBHVEWIIGAPTG-UHFFFAOYSA-N
MW567.72 g/mol
LogP10.57
Rot. Bonds5

About 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole

4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole (PubChem CID 153310370) has the molecular formula C39H25N3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
PubChem CID153310370
Molecular FormulaC39H25N3S
Molecular Weight567.72 g/mol
Exact Mass567.18
IUPAC Name4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc(-c6ccccc6)nc45)c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H25N3S/c1-4-13-26(14-5-1)34-25-35(41-38(40-34)27-15-6-2-7-16-27)32-24-23-31(29-19-10-11-20-30(29)32)33-21-12-22-36-37(33)42-39(43-36)28-17-8-3-9-18-28/h1-25H
InChIKeyXUBHVEWIIGAPTG-UHFFFAOYSA-N
XLogP10.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
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
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-8-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 146964994
7-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzothiazole
CID 153310040
4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine
CID 176632658

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole?
The IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole (CID 153310370) is 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2cc(-c3ccc(-c4cccc5sc(-c6ccccc6)nc45)c4ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole?
The InChIKey is XUBHVEWIIGAPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3S/c1-4-13-26(14-5-1)34-25-35(41-38(40-34)27-15-6-2-7-16-27)32-24-23-31(29-19-10-11-20-30(29)32)33-21-12-22-36-37(33)42-39(43-36)28-17-8-3-9-18-28/h1-25H.
What are the key properties of 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole?
4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole has a molecular weight of 567.72 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 153310370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).