2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole

C38H18F2S4 — CID 170275141

IUPAC2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESFc1c(-c2ccc3c(c2)sc2c4ccccc4sc32)ccc2c(F)c(-c3ccc4c(c3)sc3c5ccccc5sc43)ccc12
InChIInChI=1S/C38H18F2S4/c39-33-21(19-9-11-27-31(17-19)43-35-25-5-1-3-7-29(25)41-37(27)35)13-15-24-23(33)16-14-22(34(24)40)20-10-12-28-32(18-20)44-36-26-6-2-4-8-30(26)42-38(28)36/h1-18H
InChIKeyNWJVUKKCIUWHDP-UHFFFAOYSA-N
MW640.83 g/mol
LogP13.62
Rot. Bonds2

About 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole

2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 170275141) has the molecular formula C38H18F2S4 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID170275141
Molecular FormulaC38H18F2S4
Molecular Weight640.83 g/mol
Exact Mass640.03
IUPAC Name2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESFc1c(-c2ccc3c(c2)sc2c4ccccc4sc32)ccc2c(F)c(-c3ccc4c(c3)sc3c5ccccc5sc43)ccc12
InChIInChI=1S/C38H18F2S4/c39-33-21(19-9-11-27-31(17-19)43-35-25-5-1-3-7-29(25)41-37(27)35)13-15-24-23(33)16-14-22(34(24)40)20-10-12-28-32(18-20)44-36-26-6-2-4-8-30(26)42-38(28)36/h1-18H
InChIKeyNWJVUKKCIUWHDP-UHFFFAOYSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

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Related Compounds

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-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894
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
3-(4-propan-2-ylnaphthalen-1-yl)dibenzothiophene
CID 67964023
3-pyren-1-yldibenzothiophene
CID 139479782
2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519733
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
6,18-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723697
18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933567
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918

Frequently Asked Questions

What is the IUPAC name of 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole (CID 170275141) is 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole is Fc1c(-c2ccc3c(c2)sc2c4ccccc4sc32)ccc2c(F)c(-c3ccc4c(c3)sc3c5ccccc5sc43)ccc12.
What is the InChIKey of 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is NWJVUKKCIUWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18F2S4/c39-33-21(19-9-11-27-31(17-19)43-35-25-5-1-3-7-29(25)41-37(27)35)13-15-24-23(33)16-14-22(34(24)40)20-10-12-28-32(18-20)44-36-26-6-2-4-8-30(26)42-38(28)36/h1-18H.
What are the key properties of 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole?
2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 640.83 g/mol, XLogP of 13.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 170275141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).