4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde

C16H20N6O6 — CID 10960158

IUPAC4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde
SMILESCC(=O)N1C2C3N(C=O)C1C1N(C(C)=O)C(C(N3C(C)=O)N1C(C)=O)N2C=O
InChIInChI=1S/C16H20N6O6/c1-7(25)19-11-12-18(6-24)13(19)15-21(9(3)27)14(17(11)5-23)16(20(12)8(2)26)22(15)10(4)28/h5-6,11-16H,1-4H3
InChIKeyULFTVLTXDHIIMP-UHFFFAOYSA-N
MW392.37 g/mol
LogP-2.69
Rot. Bonds2

About 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde

4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde (PubChem CID 10960158) has the molecular formula C16H20N6O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde.

Molecular Properties

Compound Name4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde
PubChem CID10960158
Molecular FormulaC16H20N6O6
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde
SMILESCC(=O)N1C2C3N(C=O)C1C1N(C(C)=O)C(C(N3C(C)=O)N1C(C)=O)N2C=O
InChIInChI=1S/C16H20N6O6/c1-7(25)19-11-12-18(6-24)13(19)15-21(9(3)27)14(17(11)5-23)16(20(12)8(2)26)22(15)10(4)28/h5-6,11-16H,1-4H3
InChIKeyULFTVLTXDHIIMP-UHFFFAOYSA-N
XLogP-2.69
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-2.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde?
The IUPAC name of 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde (CID 10960158) is 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde.
What is the SMILES notation for 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde?
The canonical SMILES for 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde is CC(=O)N1C2C3N(C=O)C1C1N(C(C)=O)C(C(N3C(C)=O)N1C(C)=O)N2C=O.
What is the InChIKey of 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde?
The InChIKey is ULFTVLTXDHIIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O6/c1-7(25)19-11-12-18(6-24)13(19)15-21(9(3)27)14(17(11)5-23)16(20(12)8(2)26)22(15)10(4)28/h5-6,11-16H,1-4H3.
What are the key properties of 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde?
4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde has a molecular weight of 392.37 g/mol, XLogP of -2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8,12-tetraacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane-2,10-dicarbaldehyde is sourced from PubChem (CID 10960158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).