[4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium

C108H102Cl4N6O8+4 — CID 168853449

About [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium

[4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium (PubChem CID 168853449) has the molecular formula C108H102Cl4N6O8+4 and a molecular weight of 1753.85 g/mol. Its IUPAC name is [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium
• PubChem CID: 168853449
• Molecular Formula: C108H102Cl4N6O8+4
• Molecular Weight: 1753.85 g/mol
• Exact Mass: 1750.65
• IUPAC Name: [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(Cl)cc3-c3ccc(Cl)cc3)c3c4c(Oc5ccc(Cl)cc5-c5ccc(Cl)cc5)cc5c6c(cc(Oc7ccc([N+](C)(C)C)cc7-c7ccc([N+](C)(C)C)cc7)c(c7c(Oc8ccc([N+](C)(C)C)cc8-c8ccc([N+](C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
• InChI: InChI=1S/C108H102Cl4N6O8/c1-59(2)75-23-21-24-76(60(3)4)103(75)113-105(119)83-55-91(123-87-47-39-69(111)51-79(87)63-27-35-67(109)36-28-63)97-98-92(124-88-48-40-70(112)52-80(88)64-29-37-68(110)38-30-64)56-84-96-86(108(122)114(106(84)120)104-77(61(5)6)25-22-26-78(104)62(7)8)58-94(126-90-50-46-74(118(18,19)20)54-82(90)66-33-43-72(44-34-66)116(12,13)14)100(102(96)98)99-93(57-85(107(113)121)95(83)101(97)99)125-89-49-45-73(117(15,16)17)53-81(89)65-31-41-71(42-32-65)115(9,10)11/h21-62H,1-20H3/q+4
• InChIKey: GMAVRFRSIVWQKE-UHFFFAOYSA-N
• XLogP: 29.07
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1753.85
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium?

The IUPAC name of [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium (CID 168853449) is [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium.

What is the SMILES notation for [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium?

The canonical SMILES for [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(Cl)cc3-c3ccc(Cl)cc3)c3c4c(Oc5ccc(Cl)cc5-c5ccc(Cl)cc5)cc5c6c(cc(Oc7ccc([N+](C)(C)C)cc7-c7ccc([N+](C)(C)C)cc7)c(c7c(Oc8ccc([N+](C)(C)C)cc8-c8ccc([N+](C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.

What is the InChIKey of [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium?

The InChIKey is GMAVRFRSIVWQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H102Cl4N6O8/c1-59(2)75-23-21-24-76(60(3)4)103(75)113-105(119)83-55-91(123-87-47-39-69(111)51-79(87)63-27-35-67(109)36-28-63)97-98-92(124-88-48-40-70(112)52-80(88)64-29-37-68(110)38-30-64)56-84-96-86(108(122)114(106(84)120)104-77(61(5)6)25-22-26-78(104)62(7)8)58-94(126-90-50-46-74(118(18,19)20)54-82(90)66-33-43-72(44-34-66)116(12,13)14)100(102(96)98)99-93(57-85(107(113)121)95(83)101(97)99)125-89-49-45-73(117(15,16)17)53-81(89)65-31-41-71(42-32-65)115(9,10)11/h21-62H,1-20H3/q+4.

What are the key properties of [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium?

[4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium has a molecular weight of 1753.85 g/mol, XLogP of 29.07, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[22,26-bis[4-chloro-2-(4-chlorophenyl)phenoxy]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-[4-(trimethylazaniumyl)-2-[4-(trimethylazaniumyl)phenyl]phenoxy]-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-11-yl]oxy]-5-(trimethylazaniumyl)phenyl]phenyl]-trimethylazanium is sourced from PubChem (CID 168853449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).