25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone

C48H50N2O4 — CID 102582760

IUPAC25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone
SMILESCCCCCCCCN1C(=O)C2C(C1=O)C13C(=C4c5cccc6cccc(c56)C42C2C(=O)N(CCCCCCCC)C(=O)C21)c1cccc2cccc3c12
InChIInChI=1S/C48H50N2O4/c1-3-5-7-9-11-13-27-49-43(51)39-40(44(49)52)48-34-26-18-22-30-20-16-24-32(36(30)34)38(48)37-31-23-15-19-29-21-17-25-33(35(29)31)47(37,39)41-42(48)46(54)50(45(41)53)28-14-12-10-8-6-4-2/h15-26,39-42H,3-14,27-28H2,1-2H3
InChIKeyUCDNVCIRPTTZDI-UHFFFAOYSA-N
MW718.94 g/mol
LogP9.36
Rot. Bonds14

About 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone

25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone (PubChem CID 102582760) has the molecular formula C48H50N2O4 and a molecular weight of 718.94 g/mol. Its IUPAC name is 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone.

Molecular Properties

Compound Name25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone
PubChem CID102582760
Molecular FormulaC48H50N2O4
Molecular Weight718.94 g/mol
Exact Mass718.38
IUPAC Name25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone
SMILESCCCCCCCCN1C(=O)C2C(C1=O)C13C(=C4c5cccc6cccc(c56)C42C2C(=O)N(CCCCCCCC)C(=O)C21)c1cccc2cccc3c12
InChIInChI=1S/C48H50N2O4/c1-3-5-7-9-11-13-27-49-43(51)39-40(44(49)52)48-34-26-18-22-30-20-16-24-32(36(30)34)38(48)37-31-23-15-19-29-21-17-25-33(35(29)31)47(37,39)41-42(48)46(54)50(45(41)53)28-14-12-10-8-6-4-2/h15-26,39-42H,3-14,27-28H2,1-2H3
InChIKeyUCDNVCIRPTTZDI-UHFFFAOYSA-N
XLogP9.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone?
The IUPAC name of 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone (CID 102582760) is 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone.
What is the SMILES notation for 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone?
The canonical SMILES for 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone is CCCCCCCCN1C(=O)C2C(C1=O)C13C(=C4c5cccc6cccc(c56)C42C2C(=O)N(CCCCCCCC)C(=O)C21)c1cccc2cccc3c12.
What is the InChIKey of 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone?
The InChIKey is UCDNVCIRPTTZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N2O4/c1-3-5-7-9-11-13-27-49-43(51)39-40(44(49)52)48-34-26-18-22-30-20-16-24-32(36(30)34)38(48)37-31-23-15-19-29-21-17-25-33(35(29)31)47(37,39)41-42(48)46(54)50(45(41)53)28-14-12-10-8-6-4-2/h15-26,39-42H,3-14,27-28H2,1-2H3.
What are the key properties of 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone?
25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone has a molecular weight of 718.94 g/mol, XLogP of 9.36, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,30-dioctyl-25,30-diazadecacyclo[20.5.5.12,6.113,17.01,11.012,22.023,27.028,32.010,34.021,33]tetratriaconta-2,4,6(34),7,9,11,13,15,17(33),18,20-undecaene-24,26,29,31-tetrone is sourced from PubChem (CID 102582760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).