bis(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]tetracontan-5-yl)methanone

C65H110N16O — CID 174259267

IUPACbis(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]tetracontan-5-yl)methanone
SMILESO=C(C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C65H110N16O/c82-49(43-27-13-29-45-47(43)64-78-60-41-25-11-9-23-39(41)56(74-60)70-52-33-17-3-1-15-31(33)50(66-52)68-54-35-19-5-7-21-37(35)58(72-54)76-62(45)80-64)44-28-14-30-46-48(44)65-79-61-42-26-12-10-24-40(42)57(75-61)71-53-34-18-4-2-16-32(34)51(67-53)69-55-36-20-6-8-22-38(36)59(73-55)77-63(46)81-65/h31-48,50-81H,1-30H2
InChIKeyMUKLLOGUGGIRGE-UHFFFAOYSA-N
MW1131.71 g/mol
LogP4.25
Rot. Bonds2

About bis(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]tetracontan-5-yl)methanone

bis(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]tetracontan-5-yl)methanone (PubChem CID 174259267) has the molecular formula C65H110N16O and a molecular weight of 1131.71 g/mol. Its IUPAC name is bis(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]tetracontan-5-yl)methanone.

Molecular Properties

Compound Namebis(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]tetracontan-5-yl)methanone
PubChem CID174259267
Molecular FormulaC65H110N16O
Molecular Weight1131.71 g/mol
Exact Mass1130.90
IUPAC Namebis(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]tetracontan-5-yl)methanone
SMILESO=C(C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C65H110N16O/c82-49(43-27-13-29-45-47(43)64-78-60-41-25-11-9-23-39(41)56(74-60)70-52-33-17-3-1-15-31(33)50(66-52)68-54-35-19-5-7-21-37(35)58(72-54)76-62(45)80-64)44-28-14-30-46-48(44)65-79-61-42-26-12-10-24-40(42)57(75-61)71-53-34-18-4-2-16-32(34)51(67-53)69-55-36-20-6-8-22-38(36)59(73-55)77-63(46)81-65/h31-48,50-81H,1-30H2
InChIKeyMUKLLOGUGGIRGE-UHFFFAOYSA-N
XLogP4.25
TPSA209.55 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.71
LogP ≤ 54.25
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Analyze bis(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]tetracontan-5-yl)methanone with MolForge

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Related Compounds

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-carboxylic acid;rhodium
CID 173461760
heptakis(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-carboxylate);rhenium
CID 173461347
nickel;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]tetracontan-5-yl acetate
CID 174574602
alumane;hydroxy-(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]tetracontan-5-yloxy)-oxophosphanium
CID 175177199
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]tetracontan-5-yl hydrogen sulfite
CID 173372422
sodium;hydride;nickel;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-sulfonic acid
CID 175012872
CID 173331089
CID 173331089
indium(3+);tris(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-sulfonate)
CID 173046759
5-N,14-N,23-N-tricyclohexyl-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-trisulfonamide
CID 174046838
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;yttrium
CID 173092154
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;ytterbium
CID 173214705
5-bromo-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;copper
CID 173315614

Frequently Asked Questions

What is the IUPAC name of bis(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]tetracontan-5-yl)methanone?
The IUPAC name of bis(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]tetracontan-5-yl)methanone (CID 174259267) is bis(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]tetracontan-5-yl)methanone.
What is the SMILES notation for bis(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]tetracontan-5-yl)methanone?
The canonical SMILES for bis(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]tetracontan-5-yl)methanone is O=C(C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)C1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of bis(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]tetracontan-5-yl)methanone?
The InChIKey is MUKLLOGUGGIRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H110N16O/c82-49(43-27-13-29-45-47(43)64-78-60-41-25-11-9-23-39(41)56(74-60)70-52-33-17-3-1-15-31(33)50(66-52)68-54-35-19-5-7-21-37(35)58(72-54)76-62(45)80-64)44-28-14-30-46-48(44)65-79-61-42-26-12-10-24-40(42)57(75-61)71-53-34-18-4-2-16-32(34)51(67-53)69-55-36-20-6-8-22-38(36)59(73-55)77-63(46)81-65/h31-48,50-81H,1-30H2.
What are the key properties of bis(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]tetracontan-5-yl)methanone?
bis(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]tetracontan-5-yl)methanone has a molecular weight of 1131.71 g/mol, XLogP of 4.25, 2 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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]tetracontan-5-yl)methanone is sourced from PubChem (CID 174259267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).