11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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

C54H54Cl4N2O4 — CID 165378002

IUPAC11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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
SMILESCC#CC#CC#CC(CCCCCCC)N1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCCC)CCCCCCC)C5=O
InChIInChI=1S/C54H54Cl4N2O4/c1-5-9-13-17-21-25-33(26-22-18-14-10-6-2)59-51(61)35-29-39(55)45-47-41(57)31-37-44-38(32-42(58)48(50(44)47)46-40(56)30-36(52(59)62)43(35)49(45)46)54(64)60(53(37)63)34(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h29-34H,5-7,9-11,13-15,17-19,21-23,25-27H2,1-4H3
InChIKeyUSIADKPTHCRXEC-UHFFFAOYSA-N
MW936.85 g/mol
LogP15.39
Rot. Bonds20

About 11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 165378002) has the molecular formula C54H54Cl4N2O4 and a molecular weight of 936.85 g/mol. Its IUPAC name is 11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 CID165378002
Molecular FormulaC54H54Cl4N2O4
Molecular Weight936.85 g/mol
Exact Mass934.28
IUPAC Name11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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
SMILESCC#CC#CC#CC(CCCCCCC)N1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCCC)CCCCCCC)C5=O
InChIInChI=1S/C54H54Cl4N2O4/c1-5-9-13-17-21-25-33(26-22-18-14-10-6-2)59-51(61)35-29-39(55)45-47-41(57)31-37-44-38(32-42(58)48(50(44)47)46-40(56)30-36(52(59)62)43(35)49(45)46)54(64)60(53(37)63)34(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h29-34H,5-7,9-11,13-15,17-19,21-23,25-27H2,1-4H3
InChIKeyUSIADKPTHCRXEC-UHFFFAOYSA-N
XLogP15.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.85
LogP ≤ 515.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 165378002) is 11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 CC#CC#CC#CC(CCCCCCC)N1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCCC)CCCCCCC)C5=O.
What is the InChIKey of 11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 USIADKPTHCRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54Cl4N2O4/c1-5-9-13-17-21-25-33(26-22-18-14-10-6-2)59-51(61)35-29-39(55)45-47-41(57)31-37-44-38(32-42(58)48(50(44)47)46-40(56)30-36(52(59)62)43(35)49(45)46)54(64)60(53(37)63)34(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h29-34H,5-7,9-11,13-15,17-19,21-23,25-27H2,1-4H3.
What are the key properties of 11,14,22,26-tetrachloro-7-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 936.85 g/mol, XLogP of 15.39, 20 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-pentadecan-8-yl-18-pentadeca-2,4,6-triyn-8-yl-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 165378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).