11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C72H73NO9 — CID 102251291

About 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 102251291) has the molecular formula C72H73NO9 and a molecular weight of 1096.37 g/mol. Its IUPAC name is 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 102251291
• Molecular Formula: C72H73NO9
• Molecular Weight: 1096.37 g/mol
• Exact Mass: 1095.53
• IUPAC Name: 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCN1C(=O)c2cc(Oc3ccc(CCCC)cc3)c3c4c(Oc5ccc(CCCC)cc5)cc5c6c(cc(Oc7ccc(CCCC)cc7)c(c7c(Oc8ccc(CCCC)cc8)cc(c2c37)C1=O)c64)C(=O)OC5=O
• InChI: InChI=1S/C72H73NO9/c1-6-11-16-17-18-19-40-73-69(74)53-41-57(78-49-32-24-45(25-33-49)20-12-7-2)63-65-59(80-51-36-28-47(29-37-51)22-14-9-4)43-55-62-56(72(77)82-71(55)76)44-60(81-52-38-30-48(31-39-52)23-15-10-5)66(68(62)65)64-58(42-54(70(73)75)61(53)67(63)64)79-50-34-26-46(27-35-50)21-13-8-3/h24-39,41-44H,6-23,40H2,1-5H3
• InChIKey: HPMMGCRZRPHPPO-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.37
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 102251291) is 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CCCCCCCCN1C(=O)c2cc(Oc3ccc(CCCC)cc3)c3c4c(Oc5ccc(CCCC)cc5)cc5c6c(cc(Oc7ccc(CCCC)cc7)c(c7c(Oc8ccc(CCCC)cc8)cc(c2c37)C1=O)c64)C(=O)OC5=O.

What is the InChIKey of 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is HPMMGCRZRPHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H73NO9/c1-6-11-16-17-18-19-40-73-69(74)53-41-57(78-49-32-24-45(25-33-49)20-12-7-2)63-65-59(80-51-36-28-47(29-37-51)22-14-9-4)43-55-62-56(72(77)82-71(55)76)44-60(81-52-38-30-48(31-39-52)23-15-10-5)66(68(62)65)64-58(42-54(70(73)75)61(53)67(63)64)79-50-34-26-46(27-35-50)21-13-8-3/h24-39,41-44H,6-23,40H2,1-5H3.

What are the key properties of 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1096.37 g/mol, XLogP of 19.54, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102251291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).