2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

C28H14Cl6S2 — CID 163746907

IUPAC2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESClC(Cl)(Cl)c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(Cl)(Cl)Cl)cc5)cc4sc32)cc1
InChIInChI=1S/C28H14Cl6S2/c29-27(30,31)19-7-1-15(2-8-19)17-5-11-21-23(13-17)35-26-22-12-6-18(14-24(22)36-25(21)26)16-3-9-20(10-4-16)28(32,33)34/h1-14H
InChIKeyLMQQILZGWYEKCY-UHFFFAOYSA-N
MW627.27 g/mol
LogP12.26
Rot. Bonds2

About 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 163746907) has the molecular formula C28H14Cl6S2 and a molecular weight of 627.27 g/mol. Its IUPAC name is 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID163746907
Molecular FormulaC28H14Cl6S2
Molecular Weight627.27 g/mol
Exact Mass623.87
IUPAC Name2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESClC(Cl)(Cl)c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(Cl)(Cl)Cl)cc5)cc4sc32)cc1
InChIInChI=1S/C28H14Cl6S2/c29-27(30,31)19-7-1-15(2-8-19)17-5-11-21-23(13-17)35-26-22-12-6-18(14-24(22)36-25(21)26)16-3-9-20(10-4-16)28(32,33)34/h1-14H
InChIKeyLMQQILZGWYEKCY-UHFFFAOYSA-N
XLogP12.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.27
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 58121720
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
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
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
6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
CID 58150710
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
2-[2-(5-sulfanylthieno[3,2-b]thiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]thieno[3,2-b]thiophene-5-thiol
CID 58150721
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 59141277
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole (CID 163746907) is 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is ClC(Cl)(Cl)c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(Cl)(Cl)Cl)cc5)cc4sc32)cc1.
What is the InChIKey of 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is LMQQILZGWYEKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Cl6S2/c29-27(30,31)19-7-1-15(2-8-19)17-5-11-21-23(13-17)35-26-22-12-6-18(14-24(22)36-25(21)26)16-3-9-20(10-4-16)28(32,33)34/h1-14H.
What are the key properties of 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 627.27 g/mol, XLogP of 12.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(trichloromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 163746907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).