5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole

C41H29N5S — CID 153310178

IUPAC5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
SMILESCc1ccc(-c2cc(-c3ccc4sc(-c5ccccc5)nc4c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
InChIInChI=1S/C41H29N5S/c1-26-18-20-35(27(2)42-26)33-22-32(31-19-21-37-36(25-31)43-41(47-37)30-16-10-5-11-17-30)23-34(24-33)40-45-38(28-12-6-3-7-13-28)44-39(46-40)29-14-8-4-9-15-29/h3-25H,1-2H3
InChIKeyUYNHLZBQEOGFQB-UHFFFAOYSA-N
MW623.79 g/mol
LogP10.50
Rot. Bonds6

About 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole

5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 153310178) has the molecular formula C41H29N5S and a molecular weight of 623.79 g/mol. Its IUPAC name is 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
PubChem CID153310178
Molecular FormulaC41H29N5S
Molecular Weight623.79 g/mol
Exact Mass623.21
IUPAC Name5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
SMILESCc1ccc(-c2cc(-c3ccc4sc(-c5ccccc5)nc4c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
InChIInChI=1S/C41H29N5S/c1-26-18-20-35(27(2)42-26)33-22-32(31-19-21-37-36(25-31)43-41(47-37)30-16-10-5-11-17-30)23-34(24-33)40-45-38(28-12-6-3-7-13-28)44-39(46-40)29-14-8-4-9-15-29/h3-25H,1-2H3
InChIKeyUYNHLZBQEOGFQB-UHFFFAOYSA-N
XLogP10.50
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 153048382
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 147367577
2-[3-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-[4-[4-(2,4,6-triphenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 170118120
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
CID 171421657
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421680
3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 164780984

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?
The IUPAC name of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole (CID 153310178) is 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole is Cc1ccc(-c2cc(-c3ccc4sc(-c5ccccc5)nc4c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1.
What is the InChIKey of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?
The InChIKey is UYNHLZBQEOGFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5S/c1-26-18-20-35(27(2)42-26)33-22-32(31-19-21-37-36(25-31)43-41(47-37)30-16-10-5-11-17-30)23-34(24-33)40-45-38(28-12-6-3-7-13-28)44-39(46-40)29-14-8-4-9-15-29/h3-25H,1-2H3.
What are the key properties of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?
5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 623.79 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 153310178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).