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

C50H28S4 — CID 156519950

IUPAC2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESc1ccc2c(c1)sc1c3ccc(-c4ccc(-c5cccc6c(-c7ccc(-c8ccc9c(c8)sc8c%10ccccc%10sc98)cc7)cccc56)cc4)cc3sc21
InChIInChI=1S/C50H28S4/c1-3-13-43-39(7-1)47-49(51-43)41-25-23-33(27-45(41)53-47)29-15-19-31(20-16-29)35-9-5-12-38-36(10-6-11-37(35)38)32-21-17-30(18-22-32)34-24-26-42-46(28-34)54-48-40-8-2-4-14-44(40)52-50(42)48/h1-28H
InChIKeyPIBQUEOJZUUUQW-UHFFFAOYSA-N
MW757.04 g/mol
LogP16.67
Rot. Bonds4

About 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

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 (PubChem CID 156519950) has the molecular formula C50H28S4 and a molecular weight of 757.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID156519950
Molecular FormulaC50H28S4
Molecular Weight757.04 g/mol
Exact Mass756.11
IUPAC Name2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESc1ccc2c(c1)sc1c3ccc(-c4ccc(-c5cccc6c(-c7ccc(-c8ccc9c(c8)sc8c%10ccccc%10sc98)cc7)cccc56)cc4)cc3sc21
InChIInChI=1S/C50H28S4/c1-3-13-43-39(7-1)47-49(51-43)41-25-23-33(27-45(41)53-47)29-15-19-31(20-16-29)35-9-5-12-38-36(10-6-11-37(35)38)32-21-17-30(18-22-32)34-24-26-42-46(28-34)54-48-40-8-2-4-14-44(40)52-50(42)48/h1-28H
InChIKeyPIBQUEOJZUUUQW-UHFFFAOYSA-N
XLogP16.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
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
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
3-[5-(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;3-[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)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
6-naphthalen-1-yl-21-(4-naphthalen-1-ylphenyl)-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-naphthalen-2-yl-21-(4-naphthalen-1-ylphenyl)-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-naphthalen-2-yl-21-(4-naphthalen-2-ylphenyl)-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 161357245
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
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
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1c3ccc(-c4ccc(-c5cccc6c(-c7ccc(-c8ccc9c(c8)sc8c%10ccccc%10sc98)cc7)cccc56)cc4)cc3sc21.
What is the InChIKey of 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?
The InChIKey is PIBQUEOJZUUUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28S4/c1-3-13-43-39(7-1)47-49(51-43)41-25-23-33(27-45(41)53-47)29-15-19-31(20-16-29)35-9-5-12-38-36(10-6-11-37(35)38)32-21-17-30(18-22-32)34-24-26-42-46(28-34)54-48-40-8-2-4-14-44(40)52-50(42)48/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 757.04 g/mol, XLogP of 16.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).