5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane

C60H104N4 — CID 58298277

IUPAC5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane
SMILESC1CC2CC(C1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)C1CCCC(C1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC2CC1
InChIInChI=1S/C60H104N4/c1-3-57-39-58(4-1)50-17-9-46(10-18-50)42-62-33-25-54(26-34-62)56-29-37-64(38-30-56)44-48-13-21-52(22-14-48)60-6-2-5-59(40-60)51-19-11-47(12-20-51)43-63-35-27-55(28-36-63)53-23-31-61(32-24-53)41-45-7-15-49(57)16-8-45/h45-60H,1-44H2
InChIKeyIODUDSHTBVAPLH-UHFFFAOYSA-N
MW881.52 g/mol
LogP13.69
Rot. Bonds

About 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane

5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane (PubChem CID 58298277) has the molecular formula C60H104N4 and a molecular weight of 881.52 g/mol. Its IUPAC name is 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane.

Molecular Properties

Compound Name5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane
PubChem CID58298277
Molecular FormulaC60H104N4
Molecular Weight881.52 g/mol
Exact Mass880.83
IUPAC Name5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane
SMILESC1CC2CC(C1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)C1CCCC(C1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC2CC1
InChIInChI=1S/C60H104N4/c1-3-57-39-58(4-1)50-17-9-46(10-18-50)42-62-33-25-54(26-34-62)56-29-37-64(38-30-56)44-48-13-21-52(22-14-48)60-6-2-5-59(40-60)51-19-11-47(12-20-51)43-63-35-27-55(28-36-63)53-23-31-61(32-24-53)41-45-7-15-49(57)16-8-45/h45-60H,1-44H2
InChIKeyIODUDSHTBVAPLH-UHFFFAOYSA-N
XLogP13.69
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.52
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane?
The IUPAC name of 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane (CID 58298277) is 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane.
What is the SMILES notation for 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane?
The canonical SMILES for 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane is C1CC2CC(C1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC(CC1)C1CCCC(C1)C1CCC(CC1)CN1CCC(CC1)C1CCN(CC1)CC1CCC2CC1.
What is the InChIKey of 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane?
The InChIKey is IODUDSHTBVAPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H104N4/c1-3-57-39-58(4-1)50-17-9-46(10-18-50)42-62-33-25-54(26-34-62)56-29-37-64(38-30-56)44-48-13-21-52(22-14-48)60-6-2-5-59(40-60)51-19-11-47(12-20-51)43-63-35-27-55(28-36-63)53-23-31-61(32-24-53)41-45-7-15-49(57)16-8-45/h45-60H,1-44H2.
What are the key properties of 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane?
5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane has a molecular weight of 881.52 g/mol, XLogP of 13.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21,28,44-tetrazaundecacyclo[42.2.2.22,5.27,10.216,19.221,24.225,28.230,33.239,42.111,15.134,38]tetrahexacontane is sourced from PubChem (CID 58298277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).