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

C46H28N4S2 — CID 171456256

IUPAC2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6cc7sc(-c8ccc(-c9ccccc9)cc8)nc7cc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4S2/c1-4-11-29(12-5-1)31-19-23-34(24-20-31)44-48-43(33-15-8-3-9-16-33)49-45(50-44)36-17-10-18-39-42(36)37-27-38-41(28-40(37)51-39)52-46(47-38)35-25-21-32(22-26-35)30-13-6-2-7-14-30/h1-28H
InChIKeyGYHGSHOWPJOOQQ-UHFFFAOYSA-N
MW700.89 g/mol
LogP12.85
Rot. Bonds6

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

2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole (PubChem CID 171456256) has the molecular formula C46H28N4S2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
PubChem CID171456256
Molecular FormulaC46H28N4S2
Molecular Weight700.89 g/mol
Exact Mass700.18
IUPAC Name2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6cc7sc(-c8ccc(-c9ccccc9)cc8)nc7cc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4S2/c1-4-11-29(12-5-1)31-19-23-34(24-20-31)44-48-43(33-15-8-3-9-16-33)49-45(50-44)36-17-10-18-39-42(36)37-27-38-41(28-40(37)51-39)52-46(47-38)35-25-21-32(22-26-35)30-13-6-2-7-14-30/h1-28H
InChIKeyGYHGSHOWPJOOQQ-UHFFFAOYSA-N
XLogP12.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455774
2-phenyl-5-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456417
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455938
2-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148624256
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455522
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole
CID 159333443
2-[4-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 149288675
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole
CID 147693086
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148966592
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-5-yl)phenyl]aniline
CID 171455636

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The IUPAC name of 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole (CID 171456256) is 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The canonical SMILES for 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6cc7sc(-c8ccc(-c9ccccc9)cc8)nc7cc6c45)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The InChIKey is GYHGSHOWPJOOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S2/c1-4-11-29(12-5-1)31-19-23-34(24-20-31)44-48-43(33-15-8-3-9-16-33)49-45(50-44)36-17-10-18-39-42(36)37-27-38-41(28-40(37)51-39)52-46(47-38)35-25-21-32(22-26-35)30-13-6-2-7-14-30/h1-28H.
What are the key properties of 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole?
2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole has a molecular weight of 700.89 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 171456256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).