16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene

C42H44O2S4 — CID 122378121

IUPAC16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)c1c3sc4ccccc4c3sc1c1sc3c4ccccc4sc3c21
InChIInChI=1S/C42H44O2S4/c1-5-9-15-25(7-3)23-43-31-21-29-30(22-32(31)44-24-26(8-4)16-10-6-2)36-40-38(28-18-12-14-20-34(28)46-40)48-42(36)41-35(29)39-37(47-41)27-17-11-13-19-33(27)45-39/h11-14,17-22,25-26H,5-10,15-16,23-24H2,1-4H3
InChIKeyJGFDYXRKBYVTJZ-UHFFFAOYSA-N
MW709.08 g/mol
LogP15.20
Rot. Bonds14

About 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene

16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene (PubChem CID 122378121) has the molecular formula C42H44O2S4 and a molecular weight of 709.08 g/mol. Its IUPAC name is 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene.

Molecular Properties

Compound Name16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
PubChem CID122378121
Molecular FormulaC42H44O2S4
Molecular Weight709.08 g/mol
Exact Mass708.22
IUPAC Name16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)c1c3sc4ccccc4c3sc1c1sc3c4ccccc4sc3c21
InChIInChI=1S/C42H44O2S4/c1-5-9-15-25(7-3)23-43-31-21-29-30(22-32(31)44-24-26(8-4)16-10-6-2)36-40-38(28-18-12-14-20-34(28)46-40)48-42(36)41-35(29)39-37(47-41)27-17-11-13-19-33(27)45-39/h11-14,17-22,25-26H,5-10,15-16,23-24H2,1-4H3
InChIKeyJGFDYXRKBYVTJZ-UHFFFAOYSA-N
XLogP15.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene with MolForge

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Related Compounds

16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
CID 122378123
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
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1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
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1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
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CID 151703747
CID 151703747
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373

Frequently Asked Questions

What is the IUPAC name of 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
The IUPAC name of 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene (CID 122378121) is 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene.
What is the SMILES notation for 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
The canonical SMILES for 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene is CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)c1c3sc4ccccc4c3sc1c1sc3c4ccccc4sc3c21.
What is the InChIKey of 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
The InChIKey is JGFDYXRKBYVTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O2S4/c1-5-9-15-25(7-3)23-43-31-21-29-30(22-32(31)44-24-26(8-4)16-10-6-2)36-40-38(28-18-12-14-20-34(28)46-40)48-42(36)41-35(29)39-37(47-41)27-17-11-13-19-33(27)45-39/h11-14,17-22,25-26H,5-10,15-16,23-24H2,1-4H3.
What are the key properties of 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene?
16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene has a molecular weight of 709.08 g/mol, XLogP of 15.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene is sourced from PubChem (CID 122378121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).