11,14,22,26-tetrachloro-7,18-dioctyl-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

C40H38Cl4N2O4 — CID 91024959

IUPAC11,14,22,26-tetrachloro-7,18-dioctyl-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
SMILESCCCCCCCCN1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C40H38Cl4N2O4/c1-3-5-7-9-11-13-15-45-37(47)21-17-25(41)31-33-27(43)19-23-30-24(40(50)46(39(23)49)16-14-12-10-8-6-4-2)20-28(44)34(36(30)33)32-26(42)18-22(38(45)48)29(21)35(31)32/h17-20H,3-16H2,1-2H3
InChIKeyRPHUSZHZKRLRHZ-UHFFFAOYSA-N
MW752.57 g/mol
LogP12.26
Rot. Bonds14

About 11,14,22,26-tetrachloro-7,18-dioctyl-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

11,14,22,26-tetrachloro-7,18-dioctyl-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 91024959) has the molecular formula C40H38Cl4N2O4 and a molecular weight of 752.57 g/mol. Its IUPAC name is 11,14,22,26-tetrachloro-7,18-dioctyl-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 Name11,14,22,26-tetrachloro-7,18-dioctyl-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 CID91024959
Molecular FormulaC40H38Cl4N2O4
Molecular Weight752.57 g/mol
Exact Mass750.16
IUPAC Name11,14,22,26-tetrachloro-7,18-dioctyl-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
SMILESCCCCCCCCN1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C40H38Cl4N2O4/c1-3-5-7-9-11-13-15-45-37(47)21-17-25(41)31-33-27(43)19-23-30-24(40(50)46(39(23)49)16-14-12-10-8-6-4-2)20-28(44)34(36(30)33)32-26(42)18-22(38(45)48)29(21)35(31)32/h17-20H,3-16H2,1-2H3
InChIKeyRPHUSZHZKRLRHZ-UHFFFAOYSA-N
XLogP12.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.57
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 11,14,22,26-tetrachloro-7,18-dioctyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,14,22,26-tetrachloro-7,18-dioctyl-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 11,14,22,26-tetrachloro-7,18-dioctyl-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 91024959) is 11,14,22,26-tetrachloro-7,18-dioctyl-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 11,14,22,26-tetrachloro-7,18-dioctyl-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 11,14,22,26-tetrachloro-7,18-dioctyl-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 CCCCCCCCN1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.
What is the InChIKey of 11,14,22,26-tetrachloro-7,18-dioctyl-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 RPHUSZHZKRLRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl4N2O4/c1-3-5-7-9-11-13-15-45-37(47)21-17-25(41)31-33-27(43)19-23-30-24(40(50)46(39(23)49)16-14-12-10-8-6-4-2)20-28(44)34(36(30)33)32-26(42)18-22(38(45)48)29(21)35(31)32/h17-20H,3-16H2,1-2H3.
What are the key properties of 11,14,22,26-tetrachloro-7,18-dioctyl-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?
11,14,22,26-tetrachloro-7,18-dioctyl-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 752.57 g/mol, XLogP of 12.26, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,22,26-tetrachloro-7,18-dioctyl-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 91024959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).