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

C32H44O2S2 — CID 90361979

IUPAC14,15-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
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)c1cc(C)sc1c1sc(C)cc21
InChIInChI=1S/C32H44O2S2/c1-7-11-13-23(9-3)19-33-29-17-25-26(18-30(29)34-20-24(10-4)14-12-8-2)28-16-22(6)36-32(28)31-27(25)15-21(5)35-31/h15-18,23-24H,7-14,19-20H2,1-6H3
InChIKeyOCKLANBNOVYLTG-UHFFFAOYSA-N
MW524.84 g/mol
LogP11.08
Rot. Bonds14

About 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

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 (PubChem CID 90361979) has the molecular formula C32H44O2S2 and a molecular weight of 524.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,15-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
PubChem CID90361979
Molecular FormulaC32H44O2S2
Molecular Weight524.84 g/mol
Exact Mass524.28
IUPAC Name14,15-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
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)c1cc(C)sc1c1sc(C)cc21
InChIInChI=1S/C32H44O2S2/c1-7-11-13-23(9-3)19-33-29-17-25-26(18-30(29)34-20-24(10-4)14-12-8-2)28-16-22(6)36-32(28)31-27(25)15-21(5)35-31/h15-18,23-24H,7-14,19-20H2,1-6H3
InChIKeyOCKLANBNOVYLTG-UHFFFAOYSA-N
XLogP11.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.84
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)c1cc(C)sc1c1sc(C)cc21.
What is the InChIKey of 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?
The InChIKey is OCKLANBNOVYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O2S2/c1-7-11-13-23(9-3)19-33-29-17-25-26(18-30(29)34-20-24(10-4)14-12-8-2)28-16-22(6)36-32(28)31-27(25)15-21(5)35-31/h15-18,23-24H,7-14,19-20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 524.84 g/mol, XLogP of 11.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90361979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).