11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C58H66N2O4S2 — CID 132609850

About 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 132609850) has the molecular formula C58H66N2O4S2 and a molecular weight of 919.31 g/mol. Its IUPAC name is 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 132609850
• Molecular Formula: C58H66N2O4S2
• Molecular Weight: 919.31 g/mol
• Exact Mass: 918.45
• IUPAC Name: 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cccs8)s7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
• InChI: InChI=1S/C58H66N2O4S2/c1-5-9-13-17-22-37(23-18-14-10-6-2)59-55(61)42-30-27-39-40-28-31-44-53-46(58(64)60(57(44)63)38(24-19-15-11-7-3)25-20-16-12-8-4)36-45(47-33-34-49(66-47)48-26-21-35-65-48)51(54(40)53)41-29-32-43(56(59)62)52(42)50(39)41/h21,26-38H,5-20,22-25H2,1-4H3
• InChIKey: VGEKWJJGRLFWLL-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 74.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.31
LogP ≤ 5	17.00
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': 'phthalimide', '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 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 132609850) is 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(-c7ccc(-c8cccs8)s7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O.

What is the InChIKey of 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is VGEKWJJGRLFWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N2O4S2/c1-5-9-13-17-22-37(23-18-14-10-6-2)59-55(61)42-30-27-39-40-28-31-44-53-46(58(64)60(57(44)63)38(24-19-15-11-7-3)25-20-16-12-8-4)36-45(47-33-34-49(66-47)48-26-21-35-65-48)51(54(40)53)41-29-32-43(56(59)62)52(42)50(39)41/h21,26-38H,5-20,22-25H2,1-4H3.

What are the key properties of 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 919.31 g/mol, XLogP of 17.00, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 132609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).