13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide

C44H18F12O3S — CID 155086948

IUPAC13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide
SMILESO=S1(=O)C2=C(c3ccccc31)c1cc3cc4c(cc3cc1=C2c1cc(C(F)(F)F)cc(C(F)(F)F)c1)-c1c(oc2ccccc12)C=4c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C44H18F12O3S/c45-41(46,47)23-9-21(10-24(17-23)42(48,49)50)35-29-13-19-16-32-30(14-20(19)15-31(29)37-27-5-1-3-7-33(27)59-39(35)37)36(40-38(32)28-6-2-4-8-34(28)60(40,57)58)22-11-25(43(51,52)53)18-26(12-22)44(54,55)56/h1-18H
InChIKeyKMTXOXZOTMAXQZ-UHFFFAOYSA-N
MW854.67 g/mol
LogP11.65
Rot. Bonds2

About 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide

13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide (PubChem CID 155086948) has the molecular formula C44H18F12O3S and a molecular weight of 854.67 g/mol. Its IUPAC name is 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide.

Molecular Properties

Compound Name13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide
PubChem CID155086948
Molecular FormulaC44H18F12O3S
Molecular Weight854.67 g/mol
Exact Mass854.08
IUPAC Name13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide
SMILESO=S1(=O)C2=C(c3ccccc31)c1cc3cc4c(cc3cc1=C2c1cc(C(F)(F)F)cc(C(F)(F)F)c1)-c1c(oc2ccccc12)C=4c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C44H18F12O3S/c45-41(46,47)23-9-21(10-24(17-23)42(48,49)50)35-29-13-19-16-32-30(14-20(19)15-31(29)37-27-5-1-3-7-33(27)59-39(35)37)36(40-38(32)28-6-2-4-8-34(28)60(40,57)58)22-11-25(43(51,52)53)18-26(12-22)44(54,55)56/h1-18H
InChIKeyKMTXOXZOTMAXQZ-UHFFFAOYSA-N
XLogP11.65
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.67
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide?
The IUPAC name of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide (CID 155086948) is 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide.
What is the SMILES notation for 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide?
The canonical SMILES for 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide is O=S1(=O)C2=C(c3ccccc31)c1cc3cc4c(cc3cc1=C2c1cc(C(F)(F)F)cc(C(F)(F)F)c1)-c1c(oc2ccccc12)C=4c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide?
The InChIKey is KMTXOXZOTMAXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18F12O3S/c45-41(46,47)23-9-21(10-24(17-23)42(48,49)50)35-29-13-19-16-32-30(14-20(19)15-31(29)37-27-5-1-3-7-33(27)59-39(35)37)36(40-38(32)28-6-2-4-8-34(28)60(40,57)58)22-11-25(43(51,52)53)18-26(12-22)44(54,55)56/h1-18H.
What are the key properties of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide?
13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide has a molecular weight of 854.67 g/mol, XLogP of 11.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-11-oxa-26λ6-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 26,26-dioxide is sourced from PubChem (CID 155086948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).