5,14,23,35-tetraethyl-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

C40H72N8 — CID 174027125

IUPAC5,14,23,35-tetraethyl-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
SMILESCCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCC(CC)C61)C1CCCC(CC)C51)C1C(CC)CCCC41
InChIInChI=1S/C40H72N8/c1-5-21-13-9-17-25-29(21)37-42-33(25)41-34-26-18-10-15-23(7-3)31(26)39(43-34)48-40-32-24(8-4)16-12-20-28(32)36(47-40)46-38-30-22(6-2)14-11-19-27(30)35(44-37)45-38/h21-48H,5-20H2,1-4H3
InChIKeyPLEHETSTSLGBQT-UHFFFAOYSA-N
MW665.07 g/mol
LogP5.15
Rot. Bonds4

About 5,14,23,35-tetraethyl-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

5,14,23,35-tetraethyl-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 (PubChem CID 174027125) has the molecular formula C40H72N8 and a molecular weight of 665.07 g/mol. Its IUPAC name is 5,14,23,35-tetraethyl-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.

Molecular Properties

Compound Name5,14,23,35-tetraethyl-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
PubChem CID174027125
Molecular FormulaC40H72N8
Molecular Weight665.07 g/mol
Exact Mass664.59
IUPAC Name5,14,23,35-tetraethyl-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
SMILESCCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCC(CC)C61)C1CCCC(CC)C51)C1C(CC)CCCC41
InChIInChI=1S/C40H72N8/c1-5-21-13-9-17-25-29(21)37-42-33(25)41-34-26-18-10-15-23(7-3)31(26)39(43-34)48-40-32-24(8-4)16-12-20-28(32)36(47-40)46-38-30-22(6-2)14-11-19-27(30)35(44-37)45-38/h21-48H,5-20H2,1-4H3
InChIKeyPLEHETSTSLGBQT-UHFFFAOYSA-N
XLogP5.15
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.07
LogP ≤ 55.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5,14,23,35-tetraethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,35-tetraethyl-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?
The IUPAC name of 5,14,23,35-tetraethyl-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 (CID 174027125) is 5,14,23,35-tetraethyl-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.
What is the SMILES notation for 5,14,23,35-tetraethyl-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?
The canonical SMILES for 5,14,23,35-tetraethyl-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 is CCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCC(CC)C61)C1CCCC(CC)C51)C1C(CC)CCCC41.
What is the InChIKey of 5,14,23,35-tetraethyl-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?
The InChIKey is PLEHETSTSLGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N8/c1-5-21-13-9-17-25-29(21)37-42-33(25)41-34-26-18-10-15-23(7-3)31(26)39(43-34)48-40-32-24(8-4)16-12-20-28(32)36(47-40)46-38-30-22(6-2)14-11-19-27(30)35(44-37)45-38/h21-48H,5-20H2,1-4H3.
What are the key properties of 5,14,23,35-tetraethyl-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?
5,14,23,35-tetraethyl-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 has a molecular weight of 665.07 g/mol, XLogP of 5.15, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,35-tetraethyl-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 is sourced from PubChem (CID 174027125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).