11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene

C42H22S — CID 163543334

IUPAC11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene
SMILESCCc1cc2c(s1)=c1ccc3c4cc5c(cc4c4ccc=2c1c43)c1ccc2c3c(ccc5c31)-c1cc3ccccc3cc1-2
InChIInChI=1S/C42H22S/c1-2-22-17-37-29-12-11-27-35-18-33-25-9-7-23-31-15-20-5-3-4-6-21(20)16-32(31)24-8-10-26(39(25)38(23)24)34(33)19-36(35)28-13-14-30(42(37)43-22)41(29)40(27)28/h3-19H,2H2,1H3
InChIKeyFCYNYZUKLSOIMM-UHFFFAOYSA-N
MW558.71 g/mol
LogP11.79
Rot. Bonds1

About 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene

11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene (PubChem CID 163543334) has the molecular formula C42H22S and a molecular weight of 558.71 g/mol. Its IUPAC name is 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene.

Molecular Properties

Compound Name11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene
PubChem CID163543334
Molecular FormulaC42H22S
Molecular Weight558.71 g/mol
Exact Mass558.14
IUPAC Name11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene
SMILESCCc1cc2c(s1)=c1ccc3c4cc5c(cc4c4ccc=2c1c43)c1ccc2c3c(ccc5c31)-c1cc3ccccc3cc1-2
InChIInChI=1S/C42H22S/c1-2-22-17-37-29-12-11-27-35-18-33-25-9-7-23-31-15-20-5-3-4-6-21(20)16-32(31)24-8-10-26(39(25)38(23)24)34(33)19-36(35)28-13-14-30(42(37)43-22)41(29)40(27)28/h3-19H,2H2,1H3
InChIKeyFCYNYZUKLSOIMM-UHFFFAOYSA-N
XLogP11.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene?
The IUPAC name of 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene (CID 163543334) is 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene.
What is the SMILES notation for 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene?
The canonical SMILES for 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene is CCc1cc2c(s1)=c1ccc3c4cc5c(cc4c4ccc=2c1c43)c1ccc2c3c(ccc5c31)-c1cc3ccccc3cc1-2.
What is the InChIKey of 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene?
The InChIKey is FCYNYZUKLSOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22S/c1-2-22-17-37-29-12-11-27-35-18-33-25-9-7-23-31-15-20-5-3-4-6-21(20)16-32(31)24-8-10-26(39(25)38(23)24)34(33)19-36(35)28-13-14-30(42(37)43-22)41(29)40(27)28/h3-19H,2H2,1H3.
What are the key properties of 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene?
11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene has a molecular weight of 558.71 g/mol, XLogP of 11.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-10-thiadodecacyclo[22.13.2.25,8.02,20.04,18.06,17.07,14.09,13.021,38.025,34.027,32.035,39]hentetraconta-1(37),2,4,6,8,11,13,15,17,19,21(38),22,24(39),25,27,29,31,33,35,40-icosaene is sourced from PubChem (CID 163543334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).