dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate

C55H25NO4 — CID 135003801

IUPACdimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12
InChIInChI=1S/C55H25NO4/c1-59-54(57)51-44-35-25-13-11-23-21-9-7-19-20-8-10-22-24-12-14-26-34-32(24)39-30(22)28(20)37-27(19)29(21)38-31(23)33(25)40-42(35)43(41(34)49-47(39)45(37)46(38)48(40)49)36(26)50(44)52-18-6-4-3-5-17(18)15-16-56(52)53(51)55(58)60-2/h3-16,32,34,44,50,52H,1-2H3
InChIKeyWSCFXJQNRUUJSK-UHFFFAOYSA-N
MW763.81 g/mol
LogP11.04
Rot. Bonds2

About dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate

dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate (PubChem CID 135003801) has the molecular formula C55H25NO4 and a molecular weight of 763.81 g/mol. Its IUPAC name is dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate.

Molecular Properties

Compound Namedimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate
PubChem CID135003801
Molecular FormulaC55H25NO4
Molecular Weight763.81 g/mol
Exact Mass763.18
IUPAC Namedimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12
InChIInChI=1S/C55H25NO4/c1-59-54(57)51-44-35-25-13-11-23-21-9-7-19-20-8-10-22-24-12-14-26-34-32(24)39-30(22)28(20)37-27(19)29(21)38-31(23)33(25)40-42(35)43(41(34)49-47(39)45(37)46(38)48(40)49)36(26)50(44)52-18-6-4-3-5-17(18)15-16-56(52)53(51)55(58)60-2/h3-16,32,34,44,50,52H,1-2H3
InChIKeyWSCFXJQNRUUJSK-UHFFFAOYSA-N
XLogP11.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.81
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate?
The IUPAC name of dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate (CID 135003801) is dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate.
What is the SMILES notation for dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate?
The canonical SMILES for dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2C2C3=C4C=CC5=c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c%13c%14c(c6c7c6c8c9c7c%10c%11c%12c%13c7c%146)C5C43)C12.
What is the InChIKey of dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate?
The InChIKey is WSCFXJQNRUUJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25NO4/c1-59-54(57)51-44-35-25-13-11-23-21-9-7-19-20-8-10-22-24-12-14-26-34-32(24)39-30(22)28(20)37-27(19)29(21)38-31(23)33(25)40-42(35)43(41(34)49-47(39)45(37)46(38)48(40)49)36(26)50(44)52-18-6-4-3-5-17(18)15-16-56(52)53(51)55(58)60-2/h3-16,32,34,44,50,52H,1-2H3.
What are the key properties of dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate?
dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate has a molecular weight of 763.81 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate is sourced from PubChem (CID 135003801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).