5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C28H52N12 — CID 174771235

IUPAC5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CNC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2N1)C1NCCNC61)C1NCCNC51)C1NCCNC41
InChIInChI=1S/C28H52N12/c1-2-30-22-14-10-16-24-26(34-6-5-32-24)18(39-16)12-20-28-27(35-7-8-36-28)19(40-20)11-17-25-23(31-3-4-33-25)15(38-17)9-13(37-14)21(22)29-1/h13-40H,1-12H2
InChIKeyVXGSOODWNQIOEI-UHFFFAOYSA-N
MW556.81 g/mol
LogP-5.36
Rot. Bonds

About 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 174771235) has the molecular formula C28H52N12 and a molecular weight of 556.81 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID174771235
Molecular FormulaC28H52N12
Molecular Weight556.81 g/mol
Exact Mass556.44
IUPAC Name5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CNC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2N1)C1NCCNC61)C1NCCNC51)C1NCCNC41
InChIInChI=1S/C28H52N12/c1-2-30-22-14-10-16-24-26(34-6-5-32-24)18(39-16)12-20-28-27(35-7-8-36-28)19(40-20)11-17-25-23(31-3-4-33-25)15(38-17)9-13(37-14)21(22)29-1/h13-40H,1-12H2
InChIKeyVXGSOODWNQIOEI-UHFFFAOYSA-N
XLogP-5.36
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 ≤ 5-5.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 5,8,14,17,23,26,32,35,37,38,39,40-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 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 174771235) is 5,8,14,17,23,26,32,35,37,38,39,40-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 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CNC2C3CC4NC(CC5NC(CC6NC(CC(N3)C2N1)C1NCCNC61)C1NCCNC51)C1NCCNC41.
What is the InChIKey of 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is VXGSOODWNQIOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N12/c1-2-30-22-14-10-16-24-26(34-6-5-32-24)18(39-16)12-20-28-27(35-7-8-36-28)19(40-20)11-17-25-23(31-3-4-33-25)15(38-17)9-13(37-14)21(22)29-1/h13-40H,1-12H2.
What are the key properties of 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,8,14,17,23,26,32,35,37,38,39,40-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 -5.36, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 174771235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).