7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide

C36H70I2N12 — CID 174084336

IUPAC7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
SMILESCCC1CNC2C3NC(NC4[NH2+]C(NC5NC(NC6[NH2+]C(N3)C3CC(CC)CNC63)C3CC(CC)CNC53)C3CC(CC)CNC43)C2C1.[I-].[I-]
InChIInChI=1S/C36H68N12.2HI/c1-5-17-9-21-25(37-13-17)33-41-29(21)45-34-26-22(10-18(6-2)14-38-26)31(42-34)47-36-28-24(12-20(8-4)16-40-28)32(44-36)48-35-27-23(30(43-35)46-33)11-19(7-3)15-39-27;;/h17-48H,5-16H2,1-4H3;2*1H
InChIKeyDGVLFWCQADFLJW-UHFFFAOYSA-N
MW924.85 g/mol
LogP-8.65
Rot. Bonds4

About 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide

7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide (PubChem CID 174084336) has the molecular formula C36H70I2N12 and a molecular weight of 924.85 g/mol. Its IUPAC name is 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 Name7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
PubChem CID174084336
Molecular FormulaC36H70I2N12
Molecular Weight924.85 g/mol
Exact Mass924.39
IUPAC Name7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
SMILESCCC1CNC2C3NC(NC4[NH2+]C(NC5NC(NC6[NH2+]C(N3)C3CC(CC)CNC63)C3CC(CC)CNC53)C3CC(CC)CNC43)C2C1.[I-].[I-]
InChIInChI=1S/C36H68N12.2HI/c1-5-17-9-21-25(37-13-17)33-41-29(21)45-34-26-22(10-18(6-2)14-38-26)31(42-34)47-36-28-24(12-20(8-4)16-40-28)32(44-36)48-35-27-23(30(43-35)46-33)11-19(7-3)15-39-27;;/h17-48H,5-16H2,1-4H3;2*1H
InChIKeyDGVLFWCQADFLJW-UHFFFAOYSA-N
XLogP-8.65
TPSA153.52 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.85
LogP ≤ 5-8.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide (CID 174084336) is 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide is CCC1CNC2C3NC(NC4[NH2+]C(NC5NC(NC6[NH2+]C(N3)C3CC(CC)CNC63)C3CC(CC)CNC53)C3CC(CC)CNC43)C2C1.[I-].[I-].
What is the InChIKey of 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 DGVLFWCQADFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N12.2HI/c1-5-17-9-21-25(37-13-17)33-41-29(21)45-34-26-22(10-18(6-2)14-38-26)31(42-34)47-36-28-24(12-20(8-4)16-40-28)32(44-36)48-35-27-23(30(43-35)46-33)11-19(7-3)15-39-27;;/h17-48H,5-16H2,1-4H3;2*1H.
What are the key properties of 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide?
7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 924.85 g/mol, XLogP of -8.65, 4 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,25,34-tetraethyl-2,5,11,14,20,23,29,32,38,40-decaza-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 174084336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).