ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate

C32H46N2O10 — CID 134884425

IUPACditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(c2)OCCOCCOCCOCCOCCOc2cccc(c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N2O10/c1-31(2,3)43-29(35)33-25-9-7-11-27(23-25)41-21-19-39-17-15-37-13-14-38-16-18-40-20-22-42-28-12-8-10-26(24-28)34(33)30(36)44-32(4,5)6/h7-12,23-24H,13-22H2,1-6H3
InChIKeyVOQKAZSUALQCKI-UHFFFAOYSA-N
MW618.72 g/mol
LogP5.62
Rot. Bonds

About ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate

ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate (PubChem CID 134884425) has the molecular formula C32H46N2O10 and a molecular weight of 618.72 g/mol. Its IUPAC name is ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate
PubChem CID134884425
Molecular FormulaC32H46N2O10
Molecular Weight618.72 g/mol
Exact Mass618.32
IUPAC Nameditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(c2)OCCOCCOCCOCCOCCOc2cccc(c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N2O10/c1-31(2,3)43-29(35)33-25-9-7-11-27(23-25)41-21-19-39-17-15-37-13-14-38-16-18-40-20-22-42-28-12-8-10-26(24-28)34(33)30(36)44-32(4,5)6/h7-12,23-24H,13-22H2,1-6H3
InChIKeyVOQKAZSUALQCKI-UHFFFAOYSA-N
XLogP5.62
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate (CID 134884425) is ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate is CC(C)(C)OC(=O)N1c2cccc(c2)OCCOCCOCCOCCOCCOc2cccc(c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate?
The InChIKey is VOQKAZSUALQCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O10/c1-31(2,3)43-29(35)33-25-9-7-11-27(23-25)41-21-19-39-17-15-37-13-14-38-16-18-40-20-22-42-28-12-8-10-26(24-28)34(33)30(36)44-32(4,5)6/h7-12,23-24H,13-22H2,1-6H3.
What are the key properties of ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate?
ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate has a molecular weight of 618.72 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 9,12,15,18,21,24-hexaoxa-2,3-diazatricyclo[23.3.1.14,8]triaconta-1(29),4(30),5,7,25,27-hexaene-2,3-dicarboxylate is sourced from PubChem (CID 134884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).