15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde

C33H15I3N8O — CID 136863718

About 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde

15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde (PubChem CID 136863718) has the molecular formula C33H15I3N8O and a molecular weight of 920.25 g/mol. Its IUPAC name is 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde.

Molecular Properties

• Compound Name: 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde
• PubChem CID: 136863718
• Molecular Formula: C33H15I3N8O
• Molecular Weight: 920.25 g/mol
• Exact Mass: 919.85
• IUPAC Name: 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde
• SMILES: O=Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(I)cc1-6)c1ccc(I)cc51)-c1ccc(I)cc1-4
• InChI: InChI=1S/C33H15I3N8O/c34-15-2-6-19-23(10-15)32-40-27(19)38-30-22-9-14(13-45)1-5-18(22)26(37-30)39-31-24-11-16(35)3-7-20(24)28(41-31)43-33-25-12-17(36)4-8-21(25)29(42-32)44-33/h1-13H,(H2,37,38,39,40,41,42,43,44)
• InChIKey: LHUAXHOGEZVGGU-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.25
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde?

The IUPAC name of 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde (CID 136863718) is 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde.

What is the SMILES notation for 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde?

The canonical SMILES for 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde is O=Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(I)cc1-6)c1ccc(I)cc51)-c1ccc(I)cc1-4.

What is the InChIKey of 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde?

The InChIKey is LHUAXHOGEZVGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15I3N8O/c34-15-2-6-19-23(10-15)32-40-27(19)38-30-22-9-14(13-45)1-5-18(22)26(37-30)39-31-24-11-16(35)3-7-20(24)28(41-31)43-33-25-12-17(36)4-8-21(25)29(42-32)44-33/h1-13H,(H2,37,38,39,40,41,42,43,44).

What are the key properties of 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde?

15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde has a molecular weight of 920.25 g/mol, XLogP of 8.50, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15,24,33-triiodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde is sourced from PubChem (CID 136863718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).