13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene

C44H18F12OS — CID 155086947

IUPAC13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
SMILESFC(F)(F)c1cc(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c-5sc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C44H18F12OS/c45-41(46,47)23-9-21(10-24(17-23)42(48,49)50)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)57-39)36(38-28-6-2-4-8-34(28)58-40(32)38)22-11-25(43(51,52)53)18-26(12-22)44(54,55)56/h1-18H
InChIKeyOXZLUQMLWBIOBQ-UHFFFAOYSA-N
MW822.67 g/mol
LogP13.33
Rot. Bonds2

About 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene

13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene (PubChem CID 155086947) has the molecular formula C44H18F12OS and a molecular weight of 822.67 g/mol. Its IUPAC name is 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene.

Molecular Properties

Compound Name13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
PubChem CID155086947
Molecular FormulaC44H18F12OS
Molecular Weight822.67 g/mol
Exact Mass822.09
IUPAC Name13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
SMILESFC(F)(F)c1cc(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c-5sc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C44H18F12OS/c45-41(46,47)23-9-21(10-24(17-23)42(48,49)50)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)57-39)36(38-28-6-2-4-8-34(28)58-40(32)38)22-11-25(43(51,52)53)18-26(12-22)44(54,55)56/h1-18H
InChIKeyOXZLUQMLWBIOBQ-UHFFFAOYSA-N
XLogP13.33
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.67
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene with MolForge

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Related Compounds

13,28-bis(4-tert-butylphenyl)-5,20-dioxaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
CID 155086880
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
13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-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;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-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-tetradecaen-13-yl)ethynyl]silane
CID 159976701
8-tert-butyl-12-(8-tert-butyl-22-thiapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9,11,13,16,18,20-decaen-4-yl)-22-oxapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
CID 155104511
2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]dibenzothiophene
CID 171056317
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CID 171056417
5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478977
bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
CID 101387400
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
CID 172555386
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
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Frequently Asked Questions

What is the IUPAC name of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
The IUPAC name of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene (CID 155086947) is 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene.
What is the SMILES notation for 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
The canonical SMILES for 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene is FC(F)(F)c1cc(C2=c3cc4cc5c(cc4cc3-c3oc4ccccc4c32)=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c-5sc3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
The InChIKey is OXZLUQMLWBIOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18F12OS/c45-41(46,47)23-9-21(10-24(17-23)42(48,49)50)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)57-39)36(38-28-6-2-4-8-34(28)58-40(32)38)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]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene?
13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene has a molecular weight of 822.67 g/mol, XLogP of 13.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene is sourced from PubChem (CID 155086947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).