7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene

C26H26N2O2S — CID 176700259

IUPAC7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene
SMILESc1cc2cc(c1)-c1nnc(c3sccc13)-c1ccccc1OCCCCCCCCO2
InChIInChI=1S/C26H26N2O2S/c1-2-4-8-16-30-23-13-6-5-12-21(23)25-26-22(14-17-31-26)24(27-28-25)19-10-9-11-20(18-19)29-15-7-3-1/h5-6,9-14,17-18H,1-4,7-8,15-16H2
InChIKeyHEQUNCGRGAPECL-UHFFFAOYSA-N
MW430.57 g/mol
LogP7.14
Rot. Bonds

About 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene

7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene (PubChem CID 176700259) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene.

Molecular Properties

Compound Name7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene
PubChem CID176700259
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene
SMILESc1cc2cc(c1)-c1nnc(c3sccc13)-c1ccccc1OCCCCCCCCO2
InChIInChI=1S/C26H26N2O2S/c1-2-4-8-16-30-23-13-6-5-12-21(23)25-26-22(14-17-31-26)24(27-28-25)19-10-9-11-20(18-19)29-15-7-3-1/h5-6,9-14,17-18H,1-4,7-8,15-16H2
InChIKeyHEQUNCGRGAPECL-UHFFFAOYSA-N
XLogP7.14
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene?
The IUPAC name of 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene (CID 176700259) is 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene.
What is the SMILES notation for 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene?
The canonical SMILES for 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene is c1cc2cc(c1)-c1nnc(c3sccc13)-c1ccccc1OCCCCCCCCO2.
What is the InChIKey of 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene?
The InChIKey is HEQUNCGRGAPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-2-4-8-16-30-23-13-6-5-12-21(23)25-26-22(14-17-31-26)24(27-28-25)19-10-9-11-20(18-19)29-15-7-3-1/h5-6,9-14,17-18H,1-4,7-8,15-16H2.
What are the key properties of 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene?
7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene has a molecular weight of 430.57 g/mol, XLogP of 7.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-dioxa-25-thia-29,30-diazapentacyclo[21.5.2.12,6.017,22.024,28]hentriaconta-1(29),2(31),3,5,17,19,21,23(30),24(28),26-decaene is sourced from PubChem (CID 176700259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).