16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone

C56H60N2O4 — CID 122214008

About 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone

16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone (PubChem CID 122214008) has the molecular formula C56H60N2O4 and a molecular weight of 825.11 g/mol. Its IUPAC name is 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone.

Molecular Properties

• Compound Name: 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone
• PubChem CID: 122214008
• Molecular Formula: C56H60N2O4
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.46
• IUPAC Name: 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone
• SMILES: CCCCCC(CCCCC)n1c(=O)c2c3cc4c(cc3c3ccc5ccccc5c3c2c1=O)c1c(=O)n(C(CCCCC)CCCCC)c(=O)c1c1c2ccccc2ccc41
• InChI: InChI=1S/C56H60N2O4/c1-5-9-13-23-37(24-14-10-6-2)57-53(59)49-45-33-44-42-32-30-36-22-18-20-28-40(36)48(42)52-50(54(60)58(56(52)62)38(25-15-11-7-3)26-16-12-8-4)46(44)34-43(45)41-31-29-35-21-17-19-27-39(35)47(41)51(49)55(57)61/h17-22,27-34,37-38H,5-16,23-26H2,1-4H3
• InChIKey: VFDBZPIPNXTVNG-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 78.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone?

The IUPAC name of 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone (CID 122214008) is 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone.

What is the SMILES notation for 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone?

The canonical SMILES for 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone is CCCCCC(CCCCC)n1c(=O)c2c3cc4c(cc3c3ccc5ccccc5c3c2c1=O)c1c(=O)n(C(CCCCC)CCCCC)c(=O)c1c1c2ccccc2ccc41.

What is the InChIKey of 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone?

The InChIKey is VFDBZPIPNXTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N2O4/c1-5-9-13-23-37(24-14-10-6-2)57-53(59)49-45-33-44-42-32-30-36-22-18-20-28-40(36)48(42)52-50(54(60)58(56(52)62)38(25-15-11-7-3)26-16-12-8-4)46(44)34-43(45)41-31-29-35-21-17-19-27-39(35)47(41)51(49)55(57)61/h17-22,27-34,37-38H,5-16,23-26H2,1-4H3.

What are the key properties of 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone?

16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone has a molecular weight of 825.11 g/mol, XLogP of 14.23, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone is sourced from PubChem (CID 122214008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).