2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole

C48H26N2S4 — CID 138646067

IUPAC2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
SMILESc1ccc2cc3sc(-c4ccc(-c5ccc6c(c5)sc5c7ccc(-c8ccc(-c9nc%10cc%11ccccc%11cc%10s9)cc8)cc7sc65)cc4)nc3cc2c1
InChIInChI=1S/C48H26N2S4/c1-3-7-33-25-43-39(21-31(33)5-1)49-47(53-43)29-13-9-27(10-14-29)35-17-19-37-41(23-35)51-46-38-20-18-36(24-42(38)52-45(37)46)28-11-15-30(16-12-28)48-50-40-22-32-6-2-4-8-34(32)26-44(40)54-48/h1-26H
InChIKeyHXYJGLVICCYHGX-UHFFFAOYSA-N
MW759.02 g/mol
LogP15.46
Rot. Bonds4

About 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole

2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole (PubChem CID 138646067) has the molecular formula C48H26N2S4 and a molecular weight of 759.02 g/mol. Its IUPAC name is 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
PubChem CID138646067
Molecular FormulaC48H26N2S4
Molecular Weight759.02 g/mol
Exact Mass758.10
IUPAC Name2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
SMILESc1ccc2cc3sc(-c4ccc(-c5ccc6c(c5)sc5c7ccc(-c8ccc(-c9nc%10cc%11ccccc%11cc%10s9)cc8)cc7sc65)cc4)nc3cc2c1
InChIInChI=1S/C48H26N2S4/c1-3-7-33-25-43-39(21-31(33)5-1)49-47(53-43)29-13-9-27(10-14-29)35-17-19-37-41(23-35)51-46-38-20-18-36(24-42(38)52-45(37)46)28-11-15-30(16-12-28)48-50-40-22-32-6-2-4-8-34(32)26-44(40)54-48/h1-26H
InChIKeyHXYJGLVICCYHGX-UHFFFAOYSA-N
XLogP15.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.02
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole with MolForge

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Related Compounds

2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456461
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-1,3-benzothiazole
CID 153310078
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
bis(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]borane
CID 171430424
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole?
The IUPAC name of 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole (CID 138646067) is 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole?
The canonical SMILES for 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole is c1ccc2cc3sc(-c4ccc(-c5ccc6c(c5)sc5c7ccc(-c8ccc(-c9nc%10cc%11ccccc%11cc%10s9)cc8)cc7sc65)cc4)nc3cc2c1.
What is the InChIKey of 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole?
The InChIKey is HXYJGLVICCYHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2S4/c1-3-7-33-25-43-39(21-31(33)5-1)49-47(53-43)29-13-9-27(10-14-29)35-17-19-37-41(23-35)51-46-38-20-18-36(24-42(38)52-45(37)46)28-11-15-30(16-12-28)48-50-40-22-32-6-2-4-8-34(32)26-44(40)54-48/h1-26H.
What are the key properties of 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole?
2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole has a molecular weight of 759.02 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole is sourced from PubChem (CID 138646067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).