bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)

C76H86F6O14S10 — CID 139092197

IUPACbis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)[S+](C)c1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.CCCOc1c2cccc1Sc1cccc(c1OCCC)[S+](C)c1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C37H43O4S4.2CHF3O3S/c2*1-6-22-38-34-26-14-10-16-28(34)43-30-18-12-20-32(36(30)40-24-8-3)45(5)33-21-13-19-31(37(33)41-25-9-4)44-29-17-11-15-27(42-26)35(29)39-23-7-2;2*2-1(3,4)8(5,6)7/h2*10-21H,6-9,22-25H2,1-5H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyTZQHWENBZXVQCB-UHFFFAOYSA-L
MW1658.17 g/mol
LogP22.65
Rot. Bonds24

About bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)

bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate) (PubChem CID 139092197) has the molecular formula C76H86F6O14S10 and a molecular weight of 1658.17 g/mol. Its IUPAC name is bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)
PubChem CID139092197
Molecular FormulaC76H86F6O14S10
Molecular Weight1658.17 g/mol
Exact Mass1656.31
IUPAC Namebis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)[S+](C)c1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.CCCOc1c2cccc1Sc1cccc(c1OCCC)[S+](C)c1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C37H43O4S4.2CHF3O3S/c2*1-6-22-38-34-26-14-10-16-28(34)43-30-18-12-20-32(36(30)40-24-8-3)45(5)33-21-13-19-31(37(33)41-25-9-4)44-29-17-11-15-27(42-26)35(29)39-23-7-2;2*2-1(3,4)8(5,6)7/h2*10-21H,6-9,22-25H2,1-5H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyTZQHWENBZXVQCB-UHFFFAOYSA-L
XLogP22.65
TPSA188.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.17
LogP ≤ 522.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide
CID 132504378
4,16-dinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)
CID 139091677
4,10,24-trinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 139091676
trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium
CID 87780086
5-(4-propoxyphenyl)thianthren-5-ium bromide
CID 87311940
25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101368304
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 11309135
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
CID 102440371
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
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CID 23133224

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate) (CID 139092197) is bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate) is CCCOc1c2cccc1Sc1cccc(c1OCCC)[S+](C)c1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.CCCOc1c2cccc1Sc1cccc(c1OCCC)[S+](C)c1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)?
The InChIKey is TZQHWENBZXVQCB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C37H43O4S4.2CHF3O3S/c2*1-6-22-38-34-26-14-10-16-28(34)43-30-18-12-20-32(36(30)40-24-8-3)45(5)33-21-13-19-31(37(33)41-25-9-4)44-29-17-11-15-27(42-26)35(29)39-23-7-2;2*2-1(3,4)8(5,6)7/h2*10-21H,6-9,22-25H2,1-5H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate)?
bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate) has a molecular weight of 1658.17 g/mol, XLogP of 22.65, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-25,26,27,28-tetrapropoxy-8,14,20-trithia-2-thioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139092197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).