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

C46H28N4S2 — CID 171411985

IUPAC2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6nc(-c7ccccc7)sc6c6c5sc5ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C46H28N4S2/c1-4-14-29(15-5-1)32-20-12-22-34(26-32)44-48-43(30-16-6-2-7-17-30)49-45(50-44)35-23-13-21-33(27-35)37-28-38-42(52-46(47-38)31-18-8-3-9-19-31)40-36-24-10-11-25-39(36)51-41(37)40/h1-28H
InChIKeyVJNAPFFVSWQQCN-UHFFFAOYSA-N
MW700.89 g/mol
LogP12.85
Rot. Bonds6

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

2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 171411985) has the molecular formula C46H28N4S2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID171411985
Molecular FormulaC46H28N4S2
Molecular Weight700.89 g/mol
Exact Mass700.18
IUPAC Name2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6nc(-c7ccccc7)sc6c6c5sc5ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C46H28N4S2/c1-4-14-29(15-5-1)32-20-12-22-34(26-32)44-48-43(30-16-6-2-7-17-30)49-45(50-44)35-23-13-21-33(27-35)37-28-38-42(52-46(47-38)31-18-8-3-9-19-31)40-36-24-10-11-25-39(36)51-41(37)40/h1-28H
InChIKeyVJNAPFFVSWQQCN-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-chloro-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 171412005
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
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-(3-dibenzothiophen-1-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942551
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 171411417
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 171411985) is 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6nc(-c7ccccc7)sc6c6c5sc5ccccc56)c4)n3)c2)cc1.
What is the InChIKey of 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is VJNAPFFVSWQQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S2/c1-4-14-29(15-5-1)32-20-12-22-34(26-32)44-48-43(30-16-6-2-7-17-30)49-45(50-44)35-23-13-21-33(27-35)37-28-38-42(52-46(47-38)31-18-8-3-9-19-31)40-36-24-10-11-25-39(36)51-41(37)40/h1-28H.
What are the key properties of 2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][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-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 171411985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).