7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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

C118H86N4O16 — CID 101419503

About 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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 101419503) has the molecular formula C118H86N4O16 and a molecular weight of 1816.00 g/mol. Its IUPAC name is 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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: 101419503
• Molecular Formula: C118H86N4O16
• Molecular Weight: 1816.00 g/mol
• Exact Mass: 1814.60
• IUPAC Name: 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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(CC#CC#CCN1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc6ccc(C)cc6)cc6c7c(cc(Oc8ccc(C)cc8)c(c8c(Oc9ccc(C)cc9)cc(c2c38)C1=O)c74)C(=O)N(CCCC)C6=O)C5=O
• InChI: InChI=1S/C118H86N4O16/c1-11-13-51-119-111(123)79-55-87(131-71-35-19-63(3)20-36-71)99-103-91(135-75-43-27-67(7)28-44-75)59-83-97-84(60-92(136-76-45-29-68(8)30-46-76)104(109(97)103)100-88(132-72-37-21-64(4)22-38-72)56-80(112(119)124)95(79)107(99)100)116(128)121(115(83)127)53-17-15-16-18-54-122-117(129)85-61-93(137-77-47-31-69(9)32-48-77)105-101-89(133-73-39-23-65(5)24-40-73)57-81-96-82(114(126)120(113(81)125)52-14-12-2)58-90(134-74-41-25-66(6)26-42-74)102(108(96)101)106-94(138-78-49-33-70(10)34-50-78)62-86(118(122)130)98(85)110(105)106/h19-50,55-62H,11-14,51-54H2,1-10H3
• InChIKey: SZINEOUGUBGNST-UHFFFAOYSA-N
• XLogP: 27.28
• TPSA: 223.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.00
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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 101419503) is 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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(CC#CC#CCN1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc6ccc(C)cc6)cc6c7c(cc(Oc8ccc(C)cc8)c(c8c(Oc9ccc(C)cc9)cc(c2c38)C1=O)c74)C(=O)N(CCCC)C6=O)C5=O.

What is the InChIKey of 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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 SZINEOUGUBGNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H86N4O16/c1-11-13-51-119-111(123)79-55-87(131-71-35-19-63(3)20-36-71)99-103-91(135-75-43-27-67(7)28-44-75)59-83-97-84(60-92(136-76-45-29-68(8)30-46-76)104(109(97)103)100-88(132-72-37-21-64(4)22-38-72)56-80(112(119)124)95(79)107(99)100)116(128)121(115(83)127)53-17-15-16-18-54-122-117(129)85-61-93(137-77-47-31-69(9)32-48-77)105-101-89(133-73-39-23-65(5)24-40-73)57-81-96-82(114(126)120(113(81)125)52-14-12-2)58-90(134-74-41-25-66(6)26-42-74)102(108(96)101)106-94(138-78-49-33-70(10)34-50-78)62-86(118(122)130)98(85)110(105)106/h19-50,55-62H,11-14,51-54H2,1-10H3.

What are the key properties of 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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 1816.00 g/mol, XLogP of 27.28, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-18-[6-[18-butyl-11,14,22,26-tetrakis(4-methylphenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]hexa-2,4-diynyl]-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 101419503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).