12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene

C28H41Cl2N3O3 — CID 10554394

IUPAC12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene
SMILESCCN1CCN(CC)Cc2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc2CN(CC)CC1
InChIInChI=1S/C28H41Cl2N3O3/c1-4-31-11-13-32(5-2)21-23-19-25(29)7-9-27(23)35-17-15-34-16-18-36-28-10-8-26(30)20-24(28)22-33(6-3)14-12-31/h7-10,19-20H,4-6,11-18,21-22H2,1-3H3
InChIKeyOHMXPULUBRXTRN-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.45
Rot. Bonds3

About 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene

12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene (PubChem CID 10554394) has the molecular formula C28H41Cl2N3O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene.

Molecular Properties

Compound Name12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene
PubChem CID10554394
Molecular FormulaC28H41Cl2N3O3
Molecular Weight538.56 g/mol
Exact Mass537.25
IUPAC Name12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene
SMILESCCN1CCN(CC)Cc2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc2CN(CC)CC1
InChIInChI=1S/C28H41Cl2N3O3/c1-4-31-11-13-32(5-2)21-23-19-25(29)7-9-27(23)35-17-15-34-16-18-36-28-10-8-26(30)20-24(28)22-33(6-3)14-12-31/h7-10,19-20H,4-6,11-18,21-22H2,1-3H3
InChIKeyOHMXPULUBRXTRN-UHFFFAOYSA-N
XLogP5.45
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene with MolForge

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Related Compounds

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CID 101240085
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Frequently Asked Questions

What is the IUPAC name of 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene?
The IUPAC name of 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene (CID 10554394) is 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene.
What is the SMILES notation for 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene?
The canonical SMILES for 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene is CCN1CCN(CC)Cc2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc2CN(CC)CC1.
What is the InChIKey of 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene?
The InChIKey is OHMXPULUBRXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41Cl2N3O3/c1-4-31-11-13-32(5-2)21-23-19-25(29)7-9-27(23)35-17-15-34-16-18-36-28-10-8-26(30)20-24(28)22-33(6-3)14-12-31/h7-10,19-20H,4-6,11-18,21-22H2,1-3H3.
What are the key properties of 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene?
12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene has a molecular weight of 538.56 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-dichloro-16,19,22-triethyl-2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(24),9(14),10,12,25,27-hexaene is sourced from PubChem (CID 10554394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).