40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane

C39H67N5 — CID 173466045

IUPAC40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane
SMILESC1CC2CC3NC(CC4CCCC(CC5NC(CC6NC(CC(C1)N2)C1CCCCC61)C1CCCCC51)N4)C1CCCCC31
InChIInChI=1S/C39H67N5/c1-2-14-29-28(13-1)34-19-24-9-7-11-26(40-24)21-36-30-15-3-5-17-32(30)38(43-36)23-39-33-18-6-4-16-31(33)37(44-39)22-27-12-8-10-25(41-27)20-35(29)42-34/h24-44H,1-23H2
InChIKeyRWZHFFHZBGIMPJ-UHFFFAOYSA-N
MW606.00 g/mol
LogP6.41
Rot. Bonds

About 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane

40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane (PubChem CID 173466045) has the molecular formula C39H67N5 and a molecular weight of 606.00 g/mol. Its IUPAC name is 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane.

Molecular Properties

Compound Name40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane
PubChem CID173466045
Molecular FormulaC39H67N5
Molecular Weight606.00 g/mol
Exact Mass605.54
IUPAC Name40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane
SMILESC1CC2CC3NC(CC4CCCC(CC5NC(CC6NC(CC(C1)N2)C1CCCCC61)C1CCCCC51)N4)C1CCCCC31
InChIInChI=1S/C39H67N5/c1-2-14-29-28(13-1)34-19-24-9-7-11-26(40-24)21-36-30-15-3-5-17-32(30)38(43-36)23-39-33-18-6-4-16-31(33)37(44-39)22-27-12-8-10-25(41-27)20-35(29)42-34/h24-44H,1-23H2
InChIKeyRWZHFFHZBGIMPJ-UHFFFAOYSA-N
XLogP6.41
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.00
LogP ≤ 56.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane with MolForge

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Related Compounds

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(1R,5S)-3-fluoro-9-azabicyclo[3.3.1]nonane
CID 135395892
8-azabicyclo[3.2.1]octane;hydron
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CID 155365365
2-oxa-11-azatricyclo[10.7.1.13,10]henicosane
CID 137426796
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(1S,2S,6R,7R)-tricyclo[5.4.0.02,6]undecane
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Frequently Asked Questions

What is the IUPAC name of 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane?
The IUPAC name of 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane (CID 173466045) is 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane.
What is the SMILES notation for 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane?
The canonical SMILES for 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane is C1CC2CC3NC(CC4CCCC(CC5NC(CC6NC(CC(C1)N2)C1CCCCC61)C1CCCCC51)N4)C1CCCCC31.
What is the InChIKey of 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane?
The InChIKey is RWZHFFHZBGIMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N5/c1-2-14-29-28(13-1)34-19-24-9-7-11-26(40-24)21-36-30-15-3-5-17-32(30)38(43-36)23-39-33-18-6-4-16-31(33)37(44-39)22-27-12-8-10-25(41-27)20-35(29)42-34/h24-44H,1-23H2.
What are the key properties of 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane?
40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane has a molecular weight of 606.00 g/mol, XLogP of 6.41, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 40,41,42,43,44-pentazanonacyclo[31.6.1.13,10.112,16.118,25.127,31.04,9.019,24.034,39]tetratetracontane is sourced from PubChem (CID 173466045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).