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

C40H28N4S — CID 171716869

IUPAC4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
SMILESC1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc5sc(-c6ccccc6)nc45)cc3)n2)C=C1
InChIInChI=1S/C40H28N4S/c1-4-11-27(12-5-1)28-19-23-31(24-20-28)38-42-37(30-13-6-2-7-14-30)43-39(44-38)32-25-21-29(22-26-32)34-17-10-18-35-36(34)41-40(45-35)33-15-8-3-9-16-33/h1-13,15-26,30H,14H2
InChIKeyQSGOJAAFNFBKQW-UHFFFAOYSA-N
MW596.76 g/mol
LogP10.42
Rot. Bonds6

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

4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 171716869) has the molecular formula C40H28N4S and a molecular weight of 596.76 g/mol. Its IUPAC name is 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
PubChem CID171716869
Molecular FormulaC40H28N4S
Molecular Weight596.76 g/mol
Exact Mass596.20
IUPAC Name4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
SMILESC1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc5sc(-c6ccccc6)nc45)cc3)n2)C=C1
InChIInChI=1S/C40H28N4S/c1-4-11-27(12-5-1)28-19-23-31(24-20-28)38-42-37(30-13-6-2-7-14-30)43-39(44-38)32-25-21-29(22-26-32)34-17-10-18-35-36(34)41-40(45-35)33-15-8-3-9-16-33/h1-13,15-26,30H,14H2
InChIKeyQSGOJAAFNFBKQW-UHFFFAOYSA-N
XLogP10.42
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
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-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
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
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430340

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole?
The IUPAC name of 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole (CID 171716869) is 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole is C1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc5sc(-c6ccccc6)nc45)cc3)n2)C=C1.
What is the InChIKey of 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole?
The InChIKey is QSGOJAAFNFBKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4S/c1-4-11-27(12-5-1)28-19-23-31(24-20-28)38-42-37(30-13-6-2-7-14-30)43-39(44-38)32-25-21-29(22-26-32)34-17-10-18-35-36(34)41-40(45-35)33-15-8-3-9-16-33/h1-13,15-26,30H,14H2.
What are the key properties of 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole?
4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 596.76 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 171716869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).