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

C28H54I2N12 — CID 174084334

IUPAC2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
SMILESC1CNC2C3NC(NC4[NH2+]C(NC5NC(NC6[NH2+]C(N3)C3CCCNC63)C3CCCNC53)C3CCCNC43)C2C1.[I-].[I-]
InChIInChI=1S/C28H52N12.2HI/c1-5-13-17(29-9-1)25-33-21(13)37-26-18-14(6-2-10-30-18)23(34-26)39-28-20-16(8-4-12-32-20)24(36-28)40-27-19-15(7-3-11-31-19)22(35-27)38-25;;/h13-40H,1-12H2;2*1H
InChIKeyLGOOAWNWZCJFOW-UHFFFAOYSA-N
MW812.63 g/mol
LogP-11.19
Rot. Bonds

About 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

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 174084334) has the molecular formula C28H54I2N12 and a molecular weight of 812.63 g/mol. Its IUPAC name is 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 Name2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
PubChem CID174084334
Molecular FormulaC28H54I2N12
Molecular Weight812.63 g/mol
Exact Mass812.27
IUPAC Name2,5,11,14,20,23,29,32,38,40-decaza-37,39-diazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane diiodide
SMILESC1CNC2C3NC(NC4[NH2+]C(NC5NC(NC6[NH2+]C(N3)C3CCCNC63)C3CCCNC53)C3CCCNC43)C2C1.[I-].[I-]
InChIInChI=1S/C28H52N12.2HI/c1-5-13-17(29-9-1)25-33-21(13)37-26-18-14(6-2-10-30-18)23(34-26)39-28-20-16(8-4-12-32-20)24(36-28)40-27-19-15(7-3-11-31-19)22(35-27)38-25;;/h13-40H,1-12H2;2*1H
InChIKeyLGOOAWNWZCJFOW-UHFFFAOYSA-N
XLogP-11.19
TPSA153.52 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.63
LogP ≤ 5-11.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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 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 174084334) is 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 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 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 C1CNC2C3NC(NC4[NH2+]C(NC5NC(NC6[NH2+]C(N3)C3CCCNC63)C3CCCNC53)C3CCCNC43)C2C1.[I-].[I-].
What is the InChIKey of 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 LGOOAWNWZCJFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N12.2HI/c1-5-13-17(29-9-1)25-33-21(13)37-26-18-14(6-2-10-30-18)23(34-26)39-28-20-16(8-4-12-32-20)24(36-28)40-27-19-15(7-3-11-31-19)22(35-27)38-25;;/h13-40H,1-12H2;2*1H.
What are the key properties of 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?
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 812.63 g/mol, XLogP of -11.19, 0 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 174084334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).