33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene

C32H16N8 — CID 23591104

IUPAC33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene
SMILESC1=C/C2=C3\C=CC(=N3)C3=N/C(=C4/C=CC(=N4)C4=N/C(=C5\C=CC(=N5)C5=N/C(=C6/C=CC(=N6)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C32H16N8/c1-2-18-20-5-6-23(35-20)24-9-10-27(37-24)28-13-14-31(39-28)32-16-15-30(40-32)29-12-11-26(38-29)25-8-7-22(36-25)21-4-3-19(34-21)17(1)33-18/h1-16H/b19-17-,20-18-,22-21-,24-23-,26-25-,28-27-,30-29+,32-31+
InChIKeyWZHNHBFZOVDAQF-OJVDKEDUSA-N
MW512.54 g/mol
LogP4.93
Rot. Bonds

About 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene

33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene (PubChem CID 23591104) has the molecular formula C32H16N8 and a molecular weight of 512.54 g/mol. Its IUPAC name is 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene.

Molecular Properties

Compound Name33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene
PubChem CID23591104
Molecular FormulaC32H16N8
Molecular Weight512.54 g/mol
Exact Mass512.15
IUPAC Name33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene
SMILESC1=C/C2=C3\C=CC(=N3)C3=N/C(=C4/C=CC(=N4)C4=N/C(=C5\C=CC(=N5)C5=N/C(=C6/C=CC(=N6)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C32H16N8/c1-2-18-20-5-6-23(35-20)24-9-10-27(37-24)28-13-14-31(39-28)32-16-15-30(40-32)29-12-11-26(38-29)25-8-7-22(36-25)21-4-3-19(34-21)17(1)33-18/h1-16H/b19-17-,20-18-,22-21-,24-23-,26-25-,28-27-,30-29+,32-31+
InChIKeyWZHNHBFZOVDAQF-OJVDKEDUSA-N
XLogP4.93
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene?
The IUPAC name of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene (CID 23591104) is 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene.
What is the SMILES notation for 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene?
The canonical SMILES for 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene is C1=C/C2=C3\C=CC(=N3)C3=N/C(=C4/C=CC(=N4)C4=N/C(=C5\C=CC(=N5)C5=N/C(=C6/C=CC(=N6)C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene?
The InChIKey is WZHNHBFZOVDAQF-OJVDKEDUSA-N. The full InChI is InChI=1S/C32H16N8/c1-2-18-20-5-6-23(35-20)24-9-10-27(37-24)28-13-14-31(39-28)32-16-15-30(40-32)29-12-11-26(38-29)25-8-7-22(36-25)21-4-3-19(34-21)17(1)33-18/h1-16H/b19-17-,20-18-,22-21-,24-23-,26-25-,28-27-,30-29+,32-31+.
What are the key properties of 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene?
33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene has a molecular weight of 512.54 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-1,3,5(40),6(39),7,9,11,13(38),14(37),15,17,19,21(36),22(35),23,25,27,29(34),30(33),31-icosaene is sourced from PubChem (CID 23591104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).