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-6,7-dicarbonitrile

C34H54N10 — CID 54375625

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,7-dicarbonitrile
SMILESN#CC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1C#N)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C34H54N10/c35-15-17-13-25-26(14-18(17)16-36)34-43-32-24-12-6-4-10-22(24)30(41-32)39-28-20-8-2-1-7-19(20)27(37-28)38-29-21-9-3-5-11-23(21)31(40-29)42-33(25)44-34/h17-34,37-44H,1-14H2
InChIKeyDBKCYKFFOFRUAU-UHFFFAOYSA-N
MW602.88 g/mol
LogP2.10
Rot. Bonds

About 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-6,7-dicarbonitrile

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-6,7-dicarbonitrile (PubChem CID 54375625) has the molecular formula C34H54N10 and a molecular weight of 602.88 g/mol. Its IUPAC name is 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-6,7-dicarbonitrile.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,7-dicarbonitrile
PubChem CID54375625
Molecular FormulaC34H54N10
Molecular Weight602.88 g/mol
Exact Mass602.45
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-6,7-dicarbonitrile
SMILESN#CC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1C#N)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C34H54N10/c35-15-17-13-25-26(14-18(17)16-36)34-43-32-24-12-6-4-10-22(24)30(41-32)39-28-20-8-2-1-7-19(20)27(37-28)38-29-21-9-3-5-11-23(21)31(40-29)42-33(25)44-34/h17-34,37-44H,1-14H2
InChIKeyDBKCYKFFOFRUAU-UHFFFAOYSA-N
XLogP2.10
TPSA143.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 52.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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-6,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-6,7-dicarbonitrile?
The IUPAC name of 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-6,7-dicarbonitrile (CID 54375625) is 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-6,7-dicarbonitrile.
What is the SMILES notation for 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-6,7-dicarbonitrile?
The canonical SMILES for 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-6,7-dicarbonitrile is N#CC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1C#N)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 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-6,7-dicarbonitrile?
The InChIKey is DBKCYKFFOFRUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N10/c35-15-17-13-25-26(14-18(17)16-36)34-43-32-24-12-6-4-10-22(24)30(41-32)39-28-20-8-2-1-7-19(20)27(37-28)38-29-21-9-3-5-11-23(21)31(40-29)42-33(25)44-34/h17-34,37-44H,1-14H2.
What are the key properties of 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-6,7-dicarbonitrile?
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-6,7-dicarbonitrile has a molecular weight of 602.88 g/mol, XLogP of 2.10, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-6,7-dicarbonitrile is sourced from PubChem (CID 54375625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).