2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C28H52N12 — CID 123538180

IUPAC2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CN1)C1CCNCC61)C1CCNCC51)C1CNCCC41
InChIInChI=1S/C28H52N12/c1-5-29-9-17-13(1)21-33-22-14-2-6-31-11-19(14)27(35-22)40-28-20-12-32-8-4-16(20)24(39-28)38-26-18-10-30-7-3-15(18)23(37-26)36-25(17)34-21/h13-40H,1-12H2
InChIKeyOGMBZROFLIXBTI-UHFFFAOYSA-N
MW556.81 g/mol
LogP-3.72
Rot. Bonds

About 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 123538180) has the molecular formula C28H52N12 and a molecular weight of 556.81 g/mol. Its IUPAC name is 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID123538180
Molecular FormulaC28H52N12
Molecular Weight556.81 g/mol
Exact Mass556.44
IUPAC Name2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CN1)C1CCNCC61)C1CCNCC51)C1CNCCC41
InChIInChI=1S/C28H52N12/c1-5-29-9-17-13(1)21-33-22-14-2-6-31-11-19(14)27(35-22)40-28-20-12-32-8-4-16(20)24(39-28)38-26-18-10-30-7-3-15(18)23(37-26)36-25(17)34-21/h13-40H,1-12H2
InChIKeyOGMBZROFLIXBTI-UHFFFAOYSA-N
XLogP-3.72
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 5-3.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 123538180) is 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CN1)C1CCNCC61)C1CCNCC51)C1CNCCC41.
What is the InChIKey of 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is OGMBZROFLIXBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N12/c1-5-29-9-17-13(1)21-33-22-14-2-6-31-11-19(14)27(35-22)40-28-20-12-32-8-4-16(20)24(39-28)38-26-18-10-30-7-3-15(18)23(37-26)36-25(17)34-21/h13-40H,1-12H2.
What are the key properties of 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 556.81 g/mol, XLogP of -3.72, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15,20,24,29,34,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 123538180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).