57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene

C56H34N4 — CID 90953369

IUPAC57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene
SMILESC1=c2ccc([nH]2)=Cc2[nH]c(c3cc4cc5ccccc5cc4cc23)C=c2[nH]c(c3cc4cc5ccccc5cc4cc23)=Cc2[nH]c1c1cc3cc4ccccc4cc3cc21
InChIInChI=1S/C56H34N4/c1-3-9-33-17-39-23-47-45(21-37(39)15-31(33)7-1)51-27-43-13-14-44(57-43)28-52-46-22-38-16-32-8-2-4-10-34(32)18-40(38)24-48(46)54(59-52)30-56-50-26-42-20-36-12-6-5-11-35(36)19-41(42)25-49(50)55(60-56)29-53(47)58-51/h1-30,57-60H
InChIKeyHHEJSUZUJFWTHA-UHFFFAOYSA-N
MW762.92 g/mol
LogP11.01
Rot. Bonds

About 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene

57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene (PubChem CID 90953369) has the molecular formula C56H34N4 and a molecular weight of 762.92 g/mol. Its IUPAC name is 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene.

Molecular Properties

Compound Name57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene
PubChem CID90953369
Molecular FormulaC56H34N4
Molecular Weight762.92 g/mol
Exact Mass762.28
IUPAC Name57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene
SMILESC1=c2ccc([nH]2)=Cc2[nH]c(c3cc4cc5ccccc5cc4cc23)C=c2[nH]c(c3cc4cc5ccccc5cc4cc23)=Cc2[nH]c1c1cc3cc4ccccc4cc3cc21
InChIInChI=1S/C56H34N4/c1-3-9-33-17-39-23-47-45(21-37(39)15-31(33)7-1)51-27-43-13-14-44(57-43)28-52-46-22-38-16-32-8-2-4-10-34(32)18-40(38)24-48(46)54(59-52)30-56-50-26-42-20-36-12-6-5-11-35(36)19-41(42)25-49(50)55(60-56)29-53(47)58-51/h1-30,57-60H
InChIKeyHHEJSUZUJFWTHA-UHFFFAOYSA-N
XLogP11.01
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 511.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene?
The IUPAC name of 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene (CID 90953369) is 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene.
What is the SMILES notation for 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene?
The canonical SMILES for 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene is C1=c2ccc([nH]2)=Cc2[nH]c(c3cc4cc5ccccc5cc4cc23)C=c2[nH]c(c3cc4cc5ccccc5cc4cc23)=Cc2[nH]c1c1cc3cc4ccccc4cc3cc21.
What is the InChIKey of 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene?
The InChIKey is HHEJSUZUJFWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4/c1-3-9-33-17-39-23-47-45(21-37(39)15-31(33)7-1)51-27-43-13-14-44(57-43)28-52-46-22-38-16-32-8-2-4-10-34(32)18-40(38)24-48(46)54(59-52)30-56-50-26-42-20-36-12-6-5-11-35(36)19-41(42)25-49(50)55(60-56)29-53(47)58-51/h1-30,57-60H.
What are the key properties of 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene?
57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene has a molecular weight of 762.92 g/mol, XLogP of 11.01, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 57,58,59,60-tetrazatetradecacyclo[40.14.1.13,18.120,35.137,40.04,17.06,15.08,13.021,34.023,32.025,30.043,56.045,54.047,52]hexaconta-1(56),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-octacosaene is sourced from PubChem (CID 90953369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).