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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene

C64H34N16 — CID 159003461

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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene

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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene (PubChem CID 159003461) has the molecular formula C64H34N16 and a molecular weight of 1027.09 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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene.

Molecular Properties

• Compound Name: 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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene
• PubChem CID: 159003461
• Molecular Formula: C64H34N16
• Molecular Weight: 1027.09 g/mol
• Exact Mass: 1026.32
• IUPAC Name: 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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene
• SMILES: 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.C1=Cc2nc1c1nc(c3ccc([nH]3)c3nc(c4nc(c5nc(c6ccc([nH]6)c6nc2C=C6)C=C5)C=C4)C=C3)C=C1
• InChI: InChI=1S/C32H18N8.C32H16N8/c2*1-2-18-20-5-6-23(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/h1-16,33,40H;1-16H/b19-17-,20-18+,22-21-,24-23+,26-25-,28-27-,30-29+,32-31+;19-17-,20-18-,22-21-,24-23-,26-25-,28-27-,30-29+,32-31+
• InChIKey: JRPZDZPPMZZUDC-JWRMUQHISA-N
• XLogP: 11.35
• TPSA: 207.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.09
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene?

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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene (CID 159003461) 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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene.

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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene?

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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene 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.C1=Cc2nc1c1nc(c3ccc([nH]3)c3nc(c4nc(c5nc(c6ccc([nH]6)c6nc2C=C6)C=C5)C=C4)C=C3)C=C1.

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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene?

The InChIKey is JRPZDZPPMZZUDC-JWRMUQHISA-N. The full InChI is InChI=1S/C32H18N8.C32H16N8/c2*1-2-18-20-5-6-23(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/h1-16,33,40H;1-16H/b19-17-,20-18+,22-21-,24-23+,26-25-,28-27-,30-29+,32-31+;19-17-,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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene?

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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene has a molecular weight of 1027.09 g/mol, XLogP of 11.35, 0 rotatable bonds, 2 hydrogen bond donors, and 14 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;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-1,3,5,7,9(39),10(38),11,13,15,17(37),18,20,22(35),23,25,27,29(34),30(33),31-nonadecaene is sourced from PubChem (CID 159003461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).