[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol

C40H18O2S12 — CID 146631180

IUPAC[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol
SMILESOCc1c(-c2cc3sccc3s2)sc2c(CO)c(-c3cc4scc(C5c6c(sc7ccsc67)-c6sc7c8c(sc7c65)-c5sc6ccsc6c5C8)c4s3)sc12
InChIInChI=1S/C40H18O2S12/c41-10-15-29(23-8-21-18(47-23)1-4-43-21)51-36-16(11-42)30(52-35(15)36)24-9-22-31(50-24)17(12-46-22)25-26-37-20(3-6-45-37)49-39(26)40-27(25)38-34(54-40)14-7-13-28-19(2-5-44-28)48-32(13)33(14)53-38/h1-6,8-9,12,25,41-42H,7,10-11H2
InChIKeyKIBDAJOXZHOLCN-UHFFFAOYSA-N
MW915.39 g/mol
LogP16.39
Rot. Bonds5

About [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol

[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol (PubChem CID 146631180) has the molecular formula C40H18O2S12 and a molecular weight of 915.39 g/mol. Its IUPAC name is [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol.

Molecular Properties

Compound Name[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol
PubChem CID146631180
Molecular FormulaC40H18O2S12
Molecular Weight915.39 g/mol
Exact Mass913.80
IUPAC Name[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol
SMILESOCc1c(-c2cc3sccc3s2)sc2c(CO)c(-c3cc4scc(C5c6c(sc7ccsc67)-c6sc7c8c(sc7c65)-c5sc6ccsc6c5C8)c4s3)sc12
InChIInChI=1S/C40H18O2S12/c41-10-15-29(23-8-21-18(47-23)1-4-43-21)51-36-16(11-42)30(52-35(15)36)24-9-22-31(50-24)17(12-46-22)25-26-37-20(3-6-45-37)49-39(26)40-27(25)38-34(54-40)14-7-13-28-19(2-5-44-28)48-32(13)33(14)53-38/h1-6,8-9,12,25,41-42H,7,10-11H2
InChIKeyKIBDAJOXZHOLCN-UHFFFAOYSA-N
XLogP16.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.39
LogP ≤ 516.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol?
The IUPAC name of [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol (CID 146631180) is [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol.
What is the SMILES notation for [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol?
The canonical SMILES for [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol is OCc1c(-c2cc3sccc3s2)sc2c(CO)c(-c3cc4scc(C5c6c(sc7ccsc67)-c6sc7c8c(sc7c65)-c5sc6ccsc6c5C8)c4s3)sc12.
What is the InChIKey of [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol?
The InChIKey is KIBDAJOXZHOLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18O2S12/c41-10-15-29(23-8-21-18(47-23)1-4-43-21)51-36-16(11-42)30(52-35(15)36)24-9-22-31(50-24)17(12-46-22)25-26-37-20(3-6-45-37)49-39(26)40-27(25)38-34(54-40)14-7-13-28-19(2-5-44-28)48-32(13)33(14)53-38/h1-6,8-9,12,25,41-42H,7,10-11H2.
What are the key properties of [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol?
[5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol has a molecular weight of 915.39 g/mol, XLogP of 16.39, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-3-yl)thieno[3,2-b]thiophen-5-yl]-6-(hydroxymethyl)-2-thieno[3,2-b]thiophen-5-ylthieno[3,2-b]thiophen-3-yl]methanol is sourced from PubChem (CID 146631180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).