11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene

C22H24N2O5S — CID 11774686

IUPAC11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene
SMILESc1cc2cc(c1)-c1nnc(s1)-c1cccc(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C22H24N2O5S/c1-3-17-15-19(5-1)28-13-11-26-9-7-25-8-10-27-12-14-29-20-6-2-4-18(16-20)22-24-23-21(17)30-22/h1-6,15-16H,7-14H2
InChIKeyWLAUBFIALUAJKO-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.69
Rot. Bonds

About 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene

11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene (PubChem CID 11774686) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene.

Molecular Properties

Compound Name11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene
PubChem CID11774686
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene
SMILESc1cc2cc(c1)-c1nnc(s1)-c1cccc(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C22H24N2O5S/c1-3-17-15-19(5-1)28-13-11-26-9-7-25-8-10-27-12-14-29-20-6-2-4-18(16-20)22-24-23-21(17)30-22/h1-6,15-16H,7-14H2
InChIKeyWLAUBFIALUAJKO-UHFFFAOYSA-N
XLogP3.69
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene?
The IUPAC name of 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene (CID 11774686) is 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene.
What is the SMILES notation for 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene?
The canonical SMILES for 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene is c1cc2cc(c1)-c1nnc(s1)-c1cccc(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene?
The InChIKey is WLAUBFIALUAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-17-15-19(5-1)28-13-11-26-9-7-25-8-10-27-12-14-29-20-6-2-4-18(16-20)22-24-23-21(17)30-22/h1-6,15-16H,7-14H2.
What are the key properties of 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene?
11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene has a molecular weight of 428.51 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,17,20,23-pentaoxa-30-thia-3,4-diazatetracyclo[22.3.1.12,5.16,10]triaconta-1(28),2,4,6(29),7,9,24,26-octaene is sourced from PubChem (CID 11774686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).