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

C40H26N4S — CID 153310015

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3nc(-c4ccccc4)sc3c2)cc1
InChIInChI=1S/C40H26N4S/c1-5-13-27(14-6-1)33-25-34(36-35(26-33)45-40(41-36)32-19-11-4-12-20-32)28-21-23-31(24-22-28)39-43-37(29-15-7-2-8-16-29)42-38(44-39)30-17-9-3-10-18-30/h1-26H
InChIKeyLPCCKHGYONNKQP-UHFFFAOYSA-N
MW594.74 g/mol
LogP10.48
Rot. Bonds6

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

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole (PubChem CID 153310015) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
PubChem CID153310015
Molecular FormulaC40H26N4S
Molecular Weight594.74 g/mol
Exact Mass594.19
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3nc(-c4ccccc4)sc3c2)cc1
InChIInChI=1S/C40H26N4S/c1-5-13-27(14-6-1)33-25-34(36-35(26-33)45-40(41-36)32-19-11-4-12-20-32)28-21-23-31(24-22-28)39-43-37(29-15-7-2-8-16-29)42-38(44-39)30-17-9-3-10-18-30/h1-26H
InChIKeyLPCCKHGYONNKQP-UHFFFAOYSA-N
XLogP10.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-pyridin-3-yl-1,3-benzothiazole
CID 153310259
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2,4-bis(4-phenylphenyl)-6-(2,6,8-triphenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 164838407
2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 171411875
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
2-[4-[4-(6,8-diphenyldibenzothiophen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838501
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole (CID 153310015) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole is c1ccc(-c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3nc(-c4ccccc4)sc3c2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole?
The InChIKey is LPCCKHGYONNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4S/c1-5-13-27(14-6-1)33-25-34(36-35(26-33)45-40(41-36)32-19-11-4-12-20-32)28-21-23-31(24-22-28)39-43-37(29-15-7-2-8-16-29)42-38(44-39)30-17-9-3-10-18-30/h1-26H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole has a molecular weight of 594.74 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole is sourced from PubChem (CID 153310015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).