5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone

C76H88N2O4 — CID 134957152

About 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone

5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone (PubChem CID 134957152) has the molecular formula C76H88N2O4 and a molecular weight of 1093.55 g/mol. Its IUPAC name is 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone.

Molecular Properties

• Compound Name: 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone
• PubChem CID: 134957152
• Molecular Formula: C76H88N2O4
• Molecular Weight: 1093.55 g/mol
• Exact Mass: 1092.67
• IUPAC Name: 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone
• SMILES: CCCCCCCCC(CCCCCC)Cn1c(=O)c2c3ccc(-c4cc5cccccc-5c4)ccc-3c3c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c4c5ccc(-c6cc7cccccc-7c6)ccc-5c(c1=O)c4c23
• InChI: InChI=1S/C76H88N2O4/c1-5-9-13-17-19-25-33-53(31-23-15-11-7-3)51-77-73(79)67-63-43-39-55(61-47-57-35-27-21-28-36-58(57)48-61)41-45-65(63)69-71(67)72-68(74(77)80)64-44-40-56(62-49-59-37-29-22-30-38-60(59)50-62)42-46-66(64)70(72)76(82)78(75(69)81)52-54(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h21-22,27-30,35-50,53-54H,5-20,23-26,31-34,51-52H2,1-4H3
• InChIKey: ZQBJCDKRWZSDOP-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 78.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.55
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone?

The IUPAC name of 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone (CID 134957152) is 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone.

What is the SMILES notation for 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone?

The canonical SMILES for 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone is CCCCCCCCC(CCCCCC)Cn1c(=O)c2c3ccc(-c4cc5cccccc-5c4)ccc-3c3c(=O)n(CC(CCCCCC)CCCCCCCC)c(=O)c4c5ccc(-c6cc7cccccc-7c6)ccc-5c(c1=O)c4c23.

What is the InChIKey of 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone?

The InChIKey is ZQBJCDKRWZSDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H88N2O4/c1-5-9-13-17-19-25-33-53(31-23-15-11-7-3)51-77-73(79)67-63-43-39-55(61-47-57-35-27-21-28-36-58(57)48-61)41-45-65(63)69-71(67)72-68(74(77)80)64-44-40-56(62-49-59-37-29-22-30-38-60(59)50-62)42-46-66(64)70(72)76(82)78(75(69)81)52-54(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h21-22,27-30,35-50,53-54H,5-20,23-26,31-34,51-52H2,1-4H3.

What are the key properties of 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone?

5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone has a molecular weight of 1093.55 g/mol, XLogP of 20.06, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone is sourced from PubChem (CID 134957152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).