4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene

C42H78N12O3 — CID 12846656

IUPAC4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene
SMILESCCCCN1CCOCCN(CCCC)c2nc3nc(n2)N(CCCC)CCOCCN(CCCC)c2nc1nc(n2)N(CCCC)CCOCCN3CCCC
InChIInChI=1S/C42H78N12O3/c1-7-13-19-49-25-31-55-32-26-52(22-16-10-4)40-46-41-48-42(47-40)54(24-18-12-6)30-36-57-34-28-51(21-15-9-3)39-44-37(49)43-38(45-39)50(20-14-8-2)27-33-56-35-29-53(41)23-17-11-5/h7-36H2,1-6H3
InChIKeyBJHFASUDQICXEJ-UHFFFAOYSA-N
MW799.17 g/mol
LogP6.47
Rot. Bonds18

About 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene

4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene (PubChem CID 12846656) has the molecular formula C42H78N12O3 and a molecular weight of 799.17 g/mol. Its IUPAC name is 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene.

Molecular Properties

Compound Name4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene
PubChem CID12846656
Molecular FormulaC42H78N12O3
Molecular Weight799.17 g/mol
Exact Mass798.63
IUPAC Name4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene
SMILESCCCCN1CCOCCN(CCCC)c2nc3nc(n2)N(CCCC)CCOCCN(CCCC)c2nc1nc(n2)N(CCCC)CCOCCN3CCCC
InChIInChI=1S/C42H78N12O3/c1-7-13-19-49-25-31-55-32-26-52(22-16-10-4)40-46-41-48-42(47-40)54(24-18-12-6)30-36-57-34-28-51(21-15-9-3)39-44-37(49)43-38(45-39)50(20-14-8-2)27-33-56-35-29-53(41)23-17-11-5/h7-36H2,1-6H3
InChIKeyBJHFASUDQICXEJ-UHFFFAOYSA-N
XLogP6.47
TPSA124.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene?
The IUPAC name of 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene (CID 12846656) is 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene.
What is the SMILES notation for 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene?
The canonical SMILES for 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene is CCCCN1CCOCCN(CCCC)c2nc3nc(n2)N(CCCC)CCOCCN(CCCC)c2nc1nc(n2)N(CCCC)CCOCCN3CCCC.
What is the InChIKey of 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene?
The InChIKey is BJHFASUDQICXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N12O3/c1-7-13-19-49-25-31-55-32-26-52(22-16-10-4)40-46-41-48-42(47-40)54(24-18-12-6)30-36-57-34-28-51(21-15-9-3)39-44-37(49)43-38(45-39)50(20-14-8-2)27-33-56-35-29-53(41)23-17-11-5/h7-36H2,1-6H3.
What are the key properties of 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene?
4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene has a molecular weight of 799.17 g/mol, XLogP of 6.47, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,16,22,25,31-hexabutyl-7,19,28-trioxa-2,4,10,12,14,16,22,24,25,31,32,33-dodecazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,11,13,15(33),23(32)-hexaene is sourced from PubChem (CID 12846656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).