7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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

C66H49N3O9 — CID 101349358

About 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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

7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 101349358) has the molecular formula C66H49N3O9 and a molecular weight of 1028.13 g/mol. Its IUPAC name is 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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: 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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: 101349358
• Molecular Formula: C66H49N3O9
• Molecular Weight: 1028.13 g/mol
• Exact Mass: 1027.35
• IUPAC Name: 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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: CCCCN1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(O)c2ncccc12)C5=O
• InChI: InChI=1S/C66H49N3O9/c1-6-7-29-68-63(71)45-30-50(75-40-19-10-35(2)11-20-40)56-58-52(77-42-23-14-37(4)15-24-42)32-47-55-48(66(74)69(65(47)73)34-39-18-27-49(70)62-44(39)9-8-28-67-62)33-53(78-43-25-16-38(5)17-26-43)59(61(55)58)57-51(76-41-21-12-36(3)13-22-41)31-46(64(68)72)54(45)60(56)57/h8-28,30-33,70H,6-7,29,34H2,1-5H3
• InChIKey: IWKWKKPGEXTDJX-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 144.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.13
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 101349358) is 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 CCCCN1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(O)c2ncccc12)C5=O.

What is the InChIKey of 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 IWKWKKPGEXTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49N3O9/c1-6-7-29-68-63(71)45-30-50(75-40-19-10-35(2)11-20-40)56-58-52(77-42-23-14-37(4)15-24-42)32-47-55-48(66(74)69(65(47)73)34-39-18-27-49(70)62-44(39)9-8-28-67-62)33-53(78-43-25-16-38(5)17-26-43)59(61(55)58)57-51(76-41-21-12-36(3)13-22-41)31-46(64(68)72)54(45)60(56)57/h8-28,30-33,70H,6-7,29,34H2,1-5H3.

What are the key properties of 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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?

7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 1028.13 g/mol, XLogP of 15.59, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-18-[(8-hydroxyquinolin-5-yl)methyl]-11,14,22,26-tetrakis(4-methylphenoxy)-7,18-diazaheptacyclo[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 101349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).