4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C42H24N6S2 — CID 163930722

IUPAC4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)cc2)cc1
InChIInChI=1S/C42H24N6S2/c43-25-26-14-16-27(17-15-26)28-18-20-30(21-19-28)39-46-38(29-8-2-1-3-9-29)47-40(48-39)31-22-32(41-44-34-10-4-6-12-36(34)49-41)24-33(23-31)42-45-35-11-5-7-13-37(35)50-42/h1-24H
InChIKeyRILLKUKMJBSGJW-UHFFFAOYSA-N
MW676.83 g/mol
LogP10.96
Rot. Bonds6

About 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163930722) has the molecular formula C42H24N6S2 and a molecular weight of 676.83 g/mol. Its IUPAC name is 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID163930722
Molecular FormulaC42H24N6S2
Molecular Weight676.83 g/mol
Exact Mass676.15
IUPAC Name4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)cc2)cc1
InChIInChI=1S/C42H24N6S2/c43-25-26-14-16-27(17-15-26)28-18-20-30(21-19-28)39-46-38(29-8-2-1-3-9-29)47-40(48-39)31-22-32(41-44-34-10-4-6-12-36(34)49-41)24-33(23-31)42-45-35-11-5-7-13-37(35)50-42/h1-24H
InChIKeyRILLKUKMJBSGJW-UHFFFAOYSA-N
XLogP10.96
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile
CID 177464380
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 170034386
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 163930722) is 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is RILLKUKMJBSGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S2/c43-25-26-14-16-27(17-15-26)28-18-20-30(21-19-28)39-46-38(29-8-2-1-3-9-29)47-40(48-39)31-22-32(41-44-34-10-4-6-12-36(34)49-41)24-33(23-31)42-45-35-11-5-7-13-37(35)50-42/h1-24H.
What are the key properties of 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 676.83 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163930722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).