4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone

C34H16N8O6 — CID 58427835

IUPAC4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone
SMILESO=C1C(=O)C2C=CC1C1=C2c2nc1nc1nc(nc3[nH]c(nc4ccc(n2)[nH]4)c2c3C3C=CC2C(=O)C3=O)C2=C1C1C=CC2C(=O)C1=O
InChIInChI=1S/C34H16N8O6/c43-23-9-1-3-11(25(23)45)19-17(9)29-36-15-7-8-16(35-15)37-30-18-10-2-4-12(26(46)24(10)44)20(18)32(39-30)41-34-22-14-6-5-13(27(47)28(14)48)21(22)33(42-34)40-31(19)38-29/h1-14H,(H2,35,36,37,38,39,40,41,42)
InChIKeyGYIXHJSZZCTLBN-UHFFFAOYSA-N
MW632.55 g/mol
LogP1.51
Rot. Bonds

About 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone

4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone (PubChem CID 58427835) has the molecular formula C34H16N8O6 and a molecular weight of 632.55 g/mol. Its IUPAC name is 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone.

Molecular Properties

Compound Name4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone
PubChem CID58427835
Molecular FormulaC34H16N8O6
Molecular Weight632.55 g/mol
Exact Mass632.12
IUPAC Name4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone
SMILESO=C1C(=O)C2C=CC1C1=C2c2nc1nc1nc(nc3[nH]c(nc4ccc(n2)[nH]4)c2c3C3C=CC2C(=O)C3=O)C2=C1C1C=CC2C(=O)C1=O
InChIInChI=1S/C34H16N8O6/c43-23-9-1-3-11(25(23)45)19-17(9)29-36-15-7-8-16(35-15)37-30-18-10-2-4-12(26(46)24(10)44)20(18)32(39-30)41-34-22-14-6-5-13(27(47)28(14)48)21(22)33(42-34)40-31(19)38-29/h1-14H,(H2,35,36,37,38,39,40,41,42)
InChIKeyGYIXHJSZZCTLBN-UHFFFAOYSA-N
XLogP1.51
TPSA211.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.55
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone?
The IUPAC name of 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone (CID 58427835) is 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone.
What is the SMILES notation for 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone?
The canonical SMILES for 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone is O=C1C(=O)C2C=CC1C1=C2c2nc1nc1nc(nc3[nH]c(nc4ccc(n2)[nH]4)c2c3C3C=CC2C(=O)C3=O)C2=C1C1C=CC2C(=O)C1=O.
What is the InChIKey of 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone?
The InChIKey is GYIXHJSZZCTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N8O6/c43-23-9-1-3-11(25(23)45)19-17(9)29-36-15-7-8-16(35-15)37-30-18-10-2-4-12(26(46)24(10)44)20(18)32(39-30)41-34-22-14-6-5-13(27(47)28(14)48)21(22)33(42-34)40-31(19)38-29/h1-14H,(H2,35,36,37,38,39,40,41,42).
What are the key properties of 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone?
4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone has a molecular weight of 632.55 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13,22,27,35,36,37,40-octazaundecacyclo[28.2.2.27,10.216,19.13,28.15,12.114,21.123,26.02,29.06,11.015,20]dotetraconta-2(29),3,5(40),6(11),12,14,20,22,24,26,28(35),33,38,41-tetradecaene-8,9,17,18,31,32-hexone is sourced from PubChem (CID 58427835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).