2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide

C25H51I2N15 — CID 174084317

IUPAC2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
SMILESC1CNC2C3NC4NC(NC5[NH2+]C(NC6NC(NC([NH2+]3)C2C1)C1NCCNC61)C1NCCNC51)C1NCCNC41.[I-].[I-]
InChIInChI=1S/C25H49N15.2HI/c1-2-10-11(26-3-1)19-33-18(10)34-20-12-13(28-5-4-27-12)22(36-20)38-24-16-17(32-9-8-31-16)25(40-24)39-23-15-14(21(35-19)37-23)29-6-7-30-15;;/h10-40H,1-9H2;2*1H
InChIKeyIUMCLAAUHNFONK-UHFFFAOYSA-N
MW815.60 g/mol
LogP-15.51
Rot. Bonds

About 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide

2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide (PubChem CID 174084317) has the molecular formula C25H51I2N15 and a molecular weight of 815.60 g/mol. Its IUPAC name is 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide.

Molecular Properties

Compound Name2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
PubChem CID174084317
Molecular FormulaC25H51I2N15
Molecular Weight815.60 g/mol
Exact Mass815.25
IUPAC Name2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
SMILESC1CNC2C3NC4NC(NC5[NH2+]C(NC6NC(NC([NH2+]3)C2C1)C1NCCNC61)C1NCCNC51)C1NCCNC41.[I-].[I-]
InChIInChI=1S/C25H49N15.2HI/c1-2-10-11(26-3-1)19-33-18(10)34-20-12-13(28-5-4-27-12)22(36-20)38-24-16-17(32-9-8-31-16)25(40-24)39-23-15-14(21(35-19)37-23)29-6-7-30-15;;/h10-40H,1-9H2;2*1H
InChIKeyIUMCLAAUHNFONK-UHFFFAOYSA-N
XLogP-15.51
TPSA189.61 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.60
LogP ≤ 5-15.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide?
The IUPAC name of 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide (CID 174084317) is 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide.
What is the SMILES notation for 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide?
The canonical SMILES for 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide is C1CNC2C3NC4NC(NC5[NH2+]C(NC6NC(NC([NH2+]3)C2C1)C1NCCNC61)C1NCCNC51)C1NCCNC41.[I-].[I-].
What is the InChIKey of 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide?
The InChIKey is IUMCLAAUHNFONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N15.2HI/c1-2-10-11(26-3-1)19-33-18(10)34-20-12-13(28-5-4-27-12)22(36-20)38-24-16-17(32-9-8-31-16)25(40-24)39-23-15-14(21(35-19)37-23)29-6-7-30-15;;/h10-40H,1-9H2;2*1H.
What are the key properties of 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide?
2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide has a molecular weight of 815.60 g/mol, XLogP of -15.51, 0 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,17,20,23,26,29,32,38,40-tridecaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide is sourced from PubChem (CID 174084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).