9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C50H76F2S2 — CID 129301603

IUPAC9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)sc2-c2c(F)c3c(c(F)c21)-c1sc(C)cc1C3(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C50H76F2S2/c1-11-19-23-35(15-5)29-49(30-36(16-6)24-20-12-2)39-27-33(9)53-47(39)41-43(49)45(51)42-44(46(41)52)50(31-37(17-7)25-21-13-3,32-38(18-8)26-22-14-4)40-28-34(10)54-48(40)42/h27-28,35-38H,11-26,29-32H2,1-10H3
InChIKeySSTHGFKEHBKKDL-UHFFFAOYSA-N
MW779.29 g/mol
LogP17.66
Rot. Bonds24

About 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 129301603) has the molecular formula C50H76F2S2 and a molecular weight of 779.29 g/mol. Its IUPAC name is 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID129301603
Molecular FormulaC50H76F2S2
Molecular Weight779.29 g/mol
Exact Mass778.54
IUPAC Name9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)sc2-c2c(F)c3c(c(F)c21)-c1sc(C)cc1C3(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C50H76F2S2/c1-11-19-23-35(15-5)29-49(30-36(16-6)24-20-12-2)39-27-33(9)53-47(39)41-43(49)45(51)42-44(46(41)52)50(31-37(17-7)25-21-13-3,32-38(18-8)26-22-14-4)40-28-34(10)54-48(40)42/h27-28,35-38H,11-26,29-32H2,1-10H3
InChIKeySSTHGFKEHBKKDL-UHFFFAOYSA-N
XLogP17.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.29
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 129301603) is 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)sc2-c2c(F)c3c(c(F)c21)-c1sc(C)cc1C3(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is SSTHGFKEHBKKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76F2S2/c1-11-19-23-35(15-5)29-49(30-36(16-6)24-20-12-2)39-27-33(9)53-47(39)41-43(49)45(51)42-44(46(41)52)50(31-37(17-7)25-21-13-3,32-38(18-8)26-22-14-4)40-28-34(10)54-48(40)42/h27-28,35-38H,11-26,29-32H2,1-10H3.
What are the key properties of 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 779.29 g/mol, XLogP of 17.66, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,18,18-tetrakis(2-ethylhexyl)-2,11-difluoro-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 129301603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).