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

C50H25NS5 — CID 144723697

IUPAC6,18-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
SMILESc1ccc2c(c1)sc1c3ccc(-c4ccc5c(c4)[nH]c4c5ccc5c4ccc4c6ccc(-c7ccc8c(c7)sc7c9ccccc9sc87)cc6sc45)cc3sc21
InChIInChI=1S/C50H25NS5/c1-3-7-40-35(5-1)47-49(52-40)37-15-11-26(23-43(37)55-47)25-9-13-29-31-17-20-34-32(45(31)51-39(29)21-25)18-19-33-30-14-10-27(22-42(30)54-46(33)34)28-12-16-38-44(24-28)56-48-36-6-2-4-8-41(36)53-50(38)48/h1-24,51H
InChIKeyCNBYZPJFFRQWDS-UHFFFAOYSA-N
MW800.09 g/mol
LogP17.34
Rot. Bonds2

About 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

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 (PubChem CID 144723697) has the molecular formula C50H25NS5 and a molecular weight of 800.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,18-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
PubChem CID144723697
Molecular FormulaC50H25NS5
Molecular Weight800.09 g/mol
Exact Mass799.06
IUPAC Name6,18-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
SMILESc1ccc2c(c1)sc1c3ccc(-c4ccc5c(c4)[nH]c4c5ccc5c4ccc4c6ccc(-c7ccc8c(c7)sc7c9ccccc9sc87)cc6sc45)cc3sc21
InChIInChI=1S/C50H25NS5/c1-3-7-40-35(5-1)47-49(52-40)37-15-11-26(23-43(37)55-47)25-9-13-29-31-17-20-34-32(45(31)51-39(29)21-25)18-19-33-30-14-10-27(22-42(30)54-46(33)34)28-12-16-38-44(24-28)56-48-36-6-2-4-8-41(36)53-50(38)48/h1-24,51H
InChIKeyCNBYZPJFFRQWDS-UHFFFAOYSA-N
XLogP17.34
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.09
LogP ≤ 517.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 134224749
2-phenyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 71234830
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
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
3-(9H-carbazol-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 118534268
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
1-(4-dibenzothiophen-2-ylphenyl)-9H-carbazole
CID 142569531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)sc1c3ccc(-c4ccc5c(c4)[nH]c4c5ccc5c4ccc4c6ccc(-c7ccc8c(c7)sc7c9ccccc9sc87)cc6sc45)cc3sc21.
What is the InChIKey of 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?
The InChIKey is CNBYZPJFFRQWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H25NS5/c1-3-7-40-35(5-1)47-49(52-40)37-15-11-26(23-43(37)55-47)25-9-13-29-31-17-20-34-32(45(31)51-39(29)21-25)18-19-33-30-14-10-27(22-42(30)54-46(33)34)28-12-16-38-44(24-28)56-48-36-6-2-4-8-41(36)53-50(38)48/h1-24,51H.
What are the key properties of 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?
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 has a molecular weight of 800.09 g/mol, XLogP of 17.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144723697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).