indium(3+);tris(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]tetracontane-5-sulfonate)

C96H165InN24O9S3 — CID 173046759

About indium(3+);tris(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]tetracontane-5-sulfonate)

indium(3+);tris(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]tetracontane-5-sulfonate) (PubChem CID 173046759) has the molecular formula C96H165InN24O9S3 and a molecular weight of 2010.55 g/mol. Its IUPAC name is indium(3+);tris(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]tetracontane-5-sulfonate).

Molecular Properties

• Compound Name: indium(3+);tris(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]tetracontane-5-sulfonate)
• PubChem CID: 173046759
• Molecular Formula: C96H165InN24O9S3
• Molecular Weight: 2010.55 g/mol
• Exact Mass: 2009.14
• IUPAC Name: indium(3+);tris(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]tetracontane-5-sulfonate)
• SMILES: O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[In+3]
• InChI: InChI=1S/3C32H56N8O3S.In/c3*41-44(42,43)23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h3*16-40H,1-15H2,(H,41,42,43);/q;;;+3/p-3
• InChIKey: RTXDUKZFIZMXAH-UHFFFAOYSA-K
• XLogP: 3.01
• TPSA: 460.32 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 3
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of indium(3+);tris(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]tetracontane-5-sulfonate)?

The IUPAC name of indium(3+);tris(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]tetracontane-5-sulfonate) (CID 173046759) is indium(3+);tris(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]tetracontane-5-sulfonate).

What is the SMILES notation for indium(3+);tris(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]tetracontane-5-sulfonate)?

The canonical SMILES for indium(3+);tris(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]tetracontane-5-sulfonate) is O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.O=S(=O)([O-])C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C21)C1CCCCC61)C1CCCCC51)C1CCCCC41.[In+3].

What is the InChIKey of indium(3+);tris(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]tetracontane-5-sulfonate)?

The InChIKey is RTXDUKZFIZMXAH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C32H56N8O3S.In/c3*41-44(42,43)23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h3*16-40H,1-15H2,(H,41,42,43);/q;;;+3/p-3.

What are the key properties of indium(3+);tris(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]tetracontane-5-sulfonate)?

indium(3+);tris(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]tetracontane-5-sulfonate) has a molecular weight of 2010.55 g/mol, XLogP of 3.01, 3 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for indium(3+);tris(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]tetracontane-5-sulfonate) is sourced from PubChem (CID 173046759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).