53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane

C50H84N8 — CID 54160388

IUPAC53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane
SMILESCN1C2NC3NC(NC4C5CC6CCCCC6CC5C(NC5NC(NC1C1CC6CCCCC6CC12)C1CC2CCCCC2CC51)N4C)C1CC2CCCCC2CC31
InChIInChI=1S/C50H84N8/c1-57-47-39-23-31-15-7-8-16-32(31)24-40(39)48(57)54-44-36-20-28-12-4-6-14-30(28)22-38(36)46(52-44)56-50-42-26-34-18-10-9-17-33(34)25-41(42)49(58(50)2)55-45-37-21-29-13-5-3-11-27(29)19-35(37)43(51-45)53-47/h27-56H,3-26H2,1-2H3
InChIKeyZKHKASKXYCRXNH-UHFFFAOYSA-N
MW797.28 g/mol
LogP7.39
Rot. Bonds

About 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane

53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane (PubChem CID 54160388) has the molecular formula C50H84N8 and a molecular weight of 797.28 g/mol. Its IUPAC name is 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane.

Molecular Properties

Compound Name53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane
PubChem CID54160388
Molecular FormulaC50H84N8
Molecular Weight797.28 g/mol
Exact Mass796.68
IUPAC Name53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane
SMILESCN1C2NC3NC(NC4C5CC6CCCCC6CC5C(NC5NC(NC1C1CC6CCCCC6CC12)C1CC2CCCCC2CC51)N4C)C1CC2CCCCC2CC31
InChIInChI=1S/C50H84N8/c1-57-47-39-23-31-15-7-8-16-32(31)24-40(39)48(57)54-44-36-20-28-12-4-6-14-30(28)22-38(36)46(52-44)56-50-42-26-34-18-10-9-17-33(34)25-41(42)49(58(50)2)55-45-37-21-29-13-5-3-11-27(29)19-35(37)43(51-45)53-47/h27-56H,3-26H2,1-2H3
InChIKeyZKHKASKXYCRXNH-UHFFFAOYSA-N
XLogP7.39
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.28
LogP ≤ 57.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane?
The IUPAC name of 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane (CID 54160388) is 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane.
What is the SMILES notation for 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane?
The canonical SMILES for 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane is CN1C2NC3NC(NC4C5CC6CCCCC6CC5C(NC5NC(NC1C1CC6CCCCC6CC12)C1CC2CCCCC2CC51)N4C)C1CC2CCCCC2CC31.
What is the InChIKey of 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane?
The InChIKey is ZKHKASKXYCRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N8/c1-57-47-39-23-31-15-7-8-16-32(31)24-40(39)48(57)54-44-36-20-28-12-4-6-14-30(28)22-38(36)46(52-44)56-50-42-26-34-18-10-9-17-33(34)25-41(42)49(58(50)2)55-45-37-21-29-13-5-3-11-27(29)19-35(37)43(51-45)53-47/h27-56H,3-26H2,1-2H3.
What are the key properties of 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane?
53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane has a molecular weight of 797.28 g/mol, XLogP of 7.39, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 53,55-dimethyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentacontane is sourced from PubChem (CID 54160388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).