bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate

C96H76N8O10S8 — CID 139160321

IUPACbis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate
SMILESO.O.c1ccc(COc2c3cccc2Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)S3)nc1.c1ccc(COc2c3cccc2Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)S3)nc1
InChIInChI=1S/2C48H36N4O4S4.2H2O/c2*1-5-25-49-33(13-1)29-53-45-37-17-9-18-38(45)58-40-20-11-22-42(47(40)55-31-35-15-3-7-27-51-35)60-44-24-12-23-43(48(44)56-32-36-16-4-8-28-52-36)59-41-21-10-19-39(57-37)46(41)54-30-34-14-2-6-26-50-34;;/h2*1-28H,29-32H2;2*1H2
InChIKeyNGTNQTKZDWTIQI-UHFFFAOYSA-N
MW1758.25 g/mol
LogP23.35
Rot. Bonds24

About bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate

bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate (PubChem CID 139160321) has the molecular formula C96H76N8O10S8 and a molecular weight of 1758.25 g/mol. Its IUPAC name is bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate.

Molecular Properties

Compound Namebis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate
PubChem CID139160321
Molecular FormulaC96H76N8O10S8
Molecular Weight1758.25 g/mol
Exact Mass1756.35
IUPAC Namebis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate
SMILESO.O.c1ccc(COc2c3cccc2Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)S3)nc1.c1ccc(COc2c3cccc2Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)S3)nc1
InChIInChI=1S/2C48H36N4O4S4.2H2O/c2*1-5-25-49-33(13-1)29-53-45-37-17-9-18-38(45)58-40-20-11-22-42(47(40)55-31-35-15-3-7-27-51-35)60-44-24-12-23-43(48(44)56-32-36-16-4-8-28-52-36)59-41-21-10-19-39(57-37)46(41)54-30-34-14-2-6-26-50-34;;/h2*1-28H,29-32H2;2*1H2
InChIKeyNGTNQTKZDWTIQI-UHFFFAOYSA-N
XLogP23.35
TPSA239.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.25
LogP ≤ 523.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate with MolForge

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Related Compounds

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3-(pyridin-2-ylmethoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate?
The IUPAC name of bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate (CID 139160321) is bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate.
What is the SMILES notation for bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate?
The canonical SMILES for bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate is O.O.c1ccc(COc2c3cccc2Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)S3)nc1.c1ccc(COc2c3cccc2Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)Sc2cccc(c2OCc2ccccn2)S3)nc1.
What is the InChIKey of bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate?
The InChIKey is NGTNQTKZDWTIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H36N4O4S4.2H2O/c2*1-5-25-49-33(13-1)29-53-45-37-17-9-18-38(45)58-40-20-11-22-42(47(40)55-31-35-15-3-7-27-51-35)60-44-24-12-23-43(48(44)56-32-36-16-4-8-28-52-36)59-41-21-10-19-39(57-37)46(41)54-30-34-14-2-6-26-50-34;;/h2*1-28H,29-32H2;2*1H2.
What are the key properties of bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate?
bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate has a molecular weight of 1758.25 g/mol, XLogP of 23.35, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[26,27,28-tris(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine);dihydrate is sourced from PubChem (CID 139160321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).