bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane

C86H106O12 — CID 139089839

IUPACbis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
SMILESCCCCCC.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/2C40H46O6.C6H14/c2*1-3-17-43-37-29-9-5-10-30(37)26-34-14-8-16-36-28-32-12-6-11-31(38(32)44-18-4-2)27-35-15-7-13-33(25-29)39(35)45-23-21-41-19-20-42-22-24-46-40(34)36;1-3-5-6-4-2/h2*5-16H,3-4,17-28H2,1-2H3;3-6H2,1-2H3
InChIKeyVJRNKSGYGQUQOM-UHFFFAOYSA-N
MW1331.78 g/mol
LogP18.08
Rot. Bonds15

About bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane

bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane (PubChem CID 139089839) has the molecular formula C86H106O12 and a molecular weight of 1331.78 g/mol. Its IUPAC name is bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane.

Molecular Properties

Compound Namebis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
PubChem CID139089839
Molecular FormulaC86H106O12
Molecular Weight1331.78 g/mol
Exact Mass1330.77
IUPAC Namebis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
SMILESCCCCCC.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/2C40H46O6.C6H14/c2*1-3-17-43-37-29-9-5-10-30(37)26-34-14-8-16-36-28-32-12-6-11-31(38(32)44-18-4-2)27-35-15-7-13-33(25-29)39(35)45-23-21-41-19-20-42-22-24-46-40(34)36;1-3-5-6-4-2/h2*5-16H,3-4,17-28H2,1-2H3;3-6H2,1-2H3
InChIKeyVJRNKSGYGQUQOM-UHFFFAOYSA-N
XLogP18.08
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.78
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane?
The IUPAC name of bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane (CID 139089839) is bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane.
What is the SMILES notation for bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane?
The canonical SMILES for bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane is CCCCCC.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.
What is the InChIKey of bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane?
The InChIKey is VJRNKSGYGQUQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H46O6.C6H14/c2*1-3-17-43-37-29-9-5-10-30(37)26-34-14-8-16-36-28-32-12-6-11-31(38(32)44-18-4-2)27-35-15-7-13-33(25-29)39(35)45-23-21-41-19-20-42-22-24-46-40(34)36;1-3-5-6-4-2/h2*5-16H,3-4,17-28H2,1-2H3;3-6H2,1-2H3.
What are the key properties of bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane?
bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane has a molecular weight of 1331.78 g/mol, XLogP of 18.08, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane is sourced from PubChem (CID 139089839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).