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

C44H26N4S2 — CID 171411710

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5sc6ccccc6c5c5nc(-c6ccc7ccccc7c6)sc45)cc3)n2)cc1
InChIInChI=1S/C44H26N4S2/c1-3-12-29(13-4-1)41-46-42(30-14-5-2-6-15-30)48-43(47-41)31-22-20-28(21-23-31)35-26-37-38(34-17-9-10-18-36(34)49-37)39-40(35)50-44(45-39)33-24-19-27-11-7-8-16-32(27)25-33/h1-26H
InChIKeyKVJXRRYCQOTDJQ-UHFFFAOYSA-N
MW674.85 g/mol
LogP12.34
Rot. Bonds5

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

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 171411710) has the molecular formula C44H26N4S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID171411710
Molecular FormulaC44H26N4S2
Molecular Weight674.85 g/mol
Exact Mass674.16
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5sc6ccccc6c5c5nc(-c6ccc7ccccc7c6)sc45)cc3)n2)cc1
InChIInChI=1S/C44H26N4S2/c1-3-12-29(13-4-1)41-46-42(30-14-5-2-6-15-30)48-43(47-41)31-22-20-28(21-23-31)35-26-37-38(34-17-9-10-18-36(34)49-37)39-40(35)50-44(45-39)33-24-19-27-11-7-8-16-32(27)25-33/h1-26H
InChIKeyKVJXRRYCQOTDJQ-UHFFFAOYSA-N
XLogP12.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole with MolForge

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Related Compounds

2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177119775
2-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 171411374
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456477
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-ylphenanthro[9,10-d][1,3]thiazole
CID 163592053
2-(3-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139304442
2-(8-dibenzothiophen-1-ylnaphthalen-2-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 146367339
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 159324879

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 171411710) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5sc6ccccc6c5c5nc(-c6ccc7ccccc7c6)sc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is KVJXRRYCQOTDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S2/c1-3-12-29(13-4-1)41-46-42(30-14-5-2-6-15-30)48-43(47-41)31-22-20-28(21-23-31)35-26-37-38(34-17-9-10-18-36(34)49-37)39-40(35)50-44(45-39)33-24-19-27-11-7-8-16-32(27)25-33/h1-26H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 674.85 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 171411710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).