25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C36H40O4S4 — CID 11181417

IUPAC25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)S2
InChIInChI=1S/C36H40O4S4/c1-5-21-37-33-25-13-9-14-26(33)42-28-16-11-18-30(35(28)39-23-7-3)44-32-20-12-19-31(36(32)40-24-8-4)43-29-17-10-15-27(41-25)34(29)38-22-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyMBLGOZWVANKCPY-UHFFFAOYSA-N
MW664.98 g/mol
LogP11.76
Rot. Bonds12

About 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 11181417) has the molecular formula C36H40O4S4 and a molecular weight of 664.98 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID11181417
Molecular FormulaC36H40O4S4
Molecular Weight664.98 g/mol
Exact Mass664.18
IUPAC Name25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCOc1c2cccc1Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)S2
InChIInChI=1S/C36H40O4S4/c1-5-21-37-33-25-13-9-14-26(33)42-28-16-11-18-30(35(28)39-23-7-3)44-32-20-12-19-31(36(32)40-24-8-4)43-29-17-10-15-27(41-25)34(29)38-22-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyMBLGOZWVANKCPY-UHFFFAOYSA-N
XLogP11.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Related Compounds

2-[[26,27,28-Tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid
CID 15471714
(4-Phenoxyphenyl)-diphenylsulfanium
CID 4296458
(2-Phenoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 60164890
Benzene, 1,1'-thiobis[3-phenoxy-
CID 81841
Benzene, 1-phenoxy-3-[[3-(phenylthio)phenyl]thio]-
CID 81842
2,14-Diethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[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(trifluoromethanesulfonate)
CID 139037353
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
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
2-Phenoxyphenyl(phenyl)sulfane
CID 13262661
2-Phenoxyphenyl disulfide
CID 73892729
(2-Butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
1-(2-Fluorophenyl)sulfonyl-2-[2-(2-fluorophenyl)sulfonylphenoxy]benzene
CID 70201646

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 11181417) is 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CCCOc1c2cccc1Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)Sc1cccc(c1OCCC)S2.
What is the InChIKey of 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is MBLGOZWVANKCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O4S4/c1-5-21-37-33-25-13-9-14-26(33)42-28-16-11-18-30(35(28)39-23-7-3)44-32-20-12-19-31(36(32)40-24-8-4)43-29-17-10-15-27(41-25)34(29)38-22-6-2/h9-20H,5-8,21-24H2,1-4H3.
What are the key properties of 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 664.98 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 11181417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).