ethane-1,2-diol;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;silane

C34H66N8O2Si — CID 173345571

IUPACethane-1,2-diol;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;silane
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.OCCO.[SiH4]
InChIInChI=1S/C32H56N8.C2H6O2.H4Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-1-2-4;/h17-40H,1-16H2;3-4H,1-2H2;1H4
InChIKeyXPCGZEVOUMKFQM-UHFFFAOYSA-N
MW647.04 g/mol
LogP0.12
Rot. Bonds1

About ethane-1,2-diol;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;silane

ethane-1,2-diol;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;silane (PubChem CID 173345571) has the molecular formula C34H66N8O2Si and a molecular weight of 647.04 g/mol. Its IUPAC name is ethane-1,2-diol;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;silane.

Molecular Properties

Compound Nameethane-1,2-diol;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;silane
PubChem CID173345571
Molecular FormulaC34H66N8O2Si
Molecular Weight647.04 g/mol
Exact Mass646.51
IUPAC Nameethane-1,2-diol;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;silane
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.OCCO.[SiH4]
InChIInChI=1S/C32H56N8.C2H6O2.H4Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-1-2-4;/h17-40H,1-16H2;3-4H,1-2H2;1H4
InChIKeyXPCGZEVOUMKFQM-UHFFFAOYSA-N
XLogP0.12
TPSA136.70 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 50.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;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;silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;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;silane?
The IUPAC name of ethane-1,2-diol;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;silane (CID 173345571) is ethane-1,2-diol;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;silane.
What is the SMILES notation for ethane-1,2-diol;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;silane?
The canonical SMILES for ethane-1,2-diol;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;silane is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.OCCO.[SiH4].
What is the InChIKey of ethane-1,2-diol;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;silane?
The InChIKey is XPCGZEVOUMKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.C2H6O2.H4Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-1-2-4;/h17-40H,1-16H2;3-4H,1-2H2;1H4.
What are the key properties of ethane-1,2-diol;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;silane?
ethane-1,2-diol;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;silane has a molecular weight of 647.04 g/mol, XLogP of 0.12, 1 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;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;silane is sourced from PubChem (CID 173345571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).