3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene

C36H35IO6 — CID 10794741

About 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene

3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene (PubChem CID 10794741) has the molecular formula C36H35IO6 and a molecular weight of 690.57 g/mol. Its IUPAC name is 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene.

Molecular Properties

• Compound Name: 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene
• PubChem CID: 10794741
• Molecular Formula: C36H35IO6
• Molecular Weight: 690.57 g/mol
• Exact Mass: 690.15
• IUPAC Name: 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene
• SMILES: Ic1cc2c3c(c1)Cc1cccc(c1OCCOCCO3)Cc1cccc3c1OCCOCCOc1c(cccc1C2)C3
• InChI: InChI=1S/C36H35IO6/c37-32-22-30-20-28-8-2-6-26-18-24-4-1-5-25(33(24)40-14-10-38-11-15-41-34(26)28)19-27-7-3-9-29-21-31(23-32)36(30)43-17-13-39-12-16-42-35(27)29/h1-9,22-23H,10-21H2
• InChIKey: UBURRLWFSGNLFG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene?

The IUPAC name of 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene (CID 10794741) is 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene.

What is the SMILES notation for 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene?

The canonical SMILES for 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene is Ic1cc2c3c(c1)Cc1cccc(c1OCCOCCO3)Cc1cccc3c1OCCOCCOc1c(cccc1C2)C3.

What is the InChIKey of 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene?

The InChIKey is UBURRLWFSGNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35IO6/c37-32-22-30-20-28-8-2-6-26-18-24-4-1-5-25(33(24)40-14-10-38-11-15-41-34(26)28)19-27-7-3-9-29-21-31(23-32)36(30)43-17-13-39-12-16-42-35(27)29/h1-9,22-23H,10-21H2.

What are the key properties of 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene?

3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene has a molecular weight of 690.57 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30-dodecaene is sourced from PubChem (CID 10794741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).