2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C28H52N12 — CID 123355370

IUPAC2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CNC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCNC63)C3CCCNC53)C3NCCCC43)C2C1
InChIInChI=1S/C28H52N12/c1-5-13-17(29-9-1)25-34-21(13)33-22-14-6-2-11-31-19(14)27(35-22)40-28-20-16(8-4-12-32-20)24(39-28)38-26-18-15(7-3-10-30-18)23(36-25)37-26/h13-40H,1-12H2
InChIKeyDOGWGDPXOOFUEE-UHFFFAOYSA-N
MW556.81 g/mol
LogP-3.15
Rot. Bonds

About 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 123355370) has the molecular formula C28H52N12 and a molecular weight of 556.81 g/mol. Its IUPAC name is 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID123355370
Molecular FormulaC28H52N12
Molecular Weight556.81 g/mol
Exact Mass556.44
IUPAC Name2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CNC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCNC63)C3CCCNC53)C3NCCCC43)C2C1
InChIInChI=1S/C28H52N12/c1-5-13-17(29-9-1)25-34-21(13)33-22-14-6-2-11-31-19(14)27(35-22)40-28-20-16(8-4-12-32-20)24(39-28)38-26-18-15(7-3-10-30-18)23(36-25)37-26/h13-40H,1-12H2
InChIKeyDOGWGDPXOOFUEE-UHFFFAOYSA-N
XLogP-3.15
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 ≤ 5-3.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2,5,11,14,20,23,29,35,37,38,39,40-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 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 123355370) is 2,5,11,14,20,23,29,35,37,38,39,40-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 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CNC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCNC63)C3CCCNC53)C3NCCCC43)C2C1.
What is the InChIKey of 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is DOGWGDPXOOFUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N12/c1-5-13-17(29-9-1)25-34-21(13)33-22-14-6-2-11-31-19(14)27(35-22)40-28-20-16(8-4-12-32-20)24(39-28)38-26-18-15(7-3-10-30-18)23(36-25)37-26/h13-40H,1-12H2.
What are the key properties of 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
2,5,11,14,20,23,29,35,37,38,39,40-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 -3.15, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,11,14,20,23,29,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 123355370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).