4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene

C50H48N8O8S2 — CID 102079497

IUPAC4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene
SMILESc1ccc(-c2cccc(-c3nc(COCc4ccc5c(n4)-c4nc(COCc6csc(-c7cccc(-c8ccccn8)n7)n6)ccc4OCCOCCOCCOCCOCCO5)cs3)n2)nc1
InChIInChI=1S/C50H48N8O8S2/c1-3-17-51-39(7-1)41-9-5-11-43(57-41)49-55-37(33-67-49)31-63-29-35-13-15-45-47(53-35)48-46(66-28-26-62-24-22-60-20-19-59-21-23-61-25-27-65-45)16-14-36(54-48)30-64-32-38-34-68-50(56-38)44-12-6-10-42(58-44)40-8-2-4-18-52-40/h1-18,33-34H,19-32H2
InChIKeyXJNUEPFCGWCSKE-UHFFFAOYSA-N
MW953.12 g/mol
LogP8.58
Rot. Bonds12

About 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene

4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene (PubChem CID 102079497) has the molecular formula C50H48N8O8S2 and a molecular weight of 953.12 g/mol. Its IUPAC name is 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene.

Molecular Properties

Compound Name4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene
PubChem CID102079497
Molecular FormulaC50H48N8O8S2
Molecular Weight953.12 g/mol
Exact Mass952.30
IUPAC Name4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene
SMILESc1ccc(-c2cccc(-c3nc(COCc4ccc5c(n4)-c4nc(COCc6csc(-c7cccc(-c8ccccn8)n7)n6)ccc4OCCOCCOCCOCCOCCO5)cs3)n2)nc1
InChIInChI=1S/C50H48N8O8S2/c1-3-17-51-39(7-1)41-9-5-11-43(57-41)49-55-37(33-67-49)31-63-29-35-13-15-45-47(53-35)48-46(66-28-26-62-24-22-60-20-19-59-21-23-61-25-27-65-45)16-14-36(54-48)30-64-32-38-34-68-50(56-38)44-12-6-10-42(58-44)40-8-2-4-18-52-40/h1-18,33-34H,19-32H2
InChIKeyXJNUEPFCGWCSKE-UHFFFAOYSA-N
XLogP8.58
TPSA176.96 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.12
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
The IUPAC name of 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene (CID 102079497) is 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene.
What is the SMILES notation for 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
The canonical SMILES for 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene is c1ccc(-c2cccc(-c3nc(COCc4ccc5c(n4)-c4nc(COCc6csc(-c7cccc(-c8ccccn8)n7)n6)ccc4OCCOCCOCCOCCOCCO5)cs3)n2)nc1.
What is the InChIKey of 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
The InChIKey is XJNUEPFCGWCSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N8O8S2/c1-3-17-51-39(7-1)41-9-5-11-43(57-41)49-55-37(33-67-49)31-63-29-35-13-15-45-47(53-35)48-46(66-28-26-62-24-22-60-20-19-59-21-23-61-25-27-65-45)16-14-36(54-48)30-64-32-38-34-68-50(56-38)44-12-6-10-42(58-44)40-8-2-4-18-52-40/h1-18,33-34H,19-32H2.
What are the key properties of 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene has a molecular weight of 953.12 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,27-bis[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene is sourced from PubChem (CID 102079497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).