1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide

C28H36I2N2 — CID 25110792

IUPAC1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide
SMILESC1#Cc2ccc[n+](c2)CCCCCCCC[n+]2cccc(c2)C#CCCCCCC1.[I-].[I-]
InChIInChI=1S/C28H36N2.2HI/c1-2-4-8-12-18-28-20-16-24-30(26-28)22-14-10-6-5-9-13-21-29-23-15-19-27(25-29)17-11-7-3-1;;/h15-16,19-20,23-26H,1-10,13-14,21-22H2;2*1H/q+2;;/p-2
InChIKeyIHKSHQCSLZHLAA-UHFFFAOYSA-L
MW654.42 g/mol
LogP-0.63
Rot. Bonds

About 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide

1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide (PubChem CID 25110792) has the molecular formula C28H36I2N2 and a molecular weight of 654.42 g/mol. Its IUPAC name is 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide.

Molecular Properties

Compound Name1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide
PubChem CID25110792
Molecular FormulaC28H36I2N2
Molecular Weight654.42 g/mol
Exact Mass654.10
IUPAC Name1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide
SMILESC1#Cc2ccc[n+](c2)CCCCCCCC[n+]2cccc(c2)C#CCCCCCC1.[I-].[I-]
InChIInChI=1S/C28H36N2.2HI/c1-2-4-8-12-18-28-20-16-24-30(26-28)22-14-10-6-5-9-13-21-29-23-15-19-27(25-29)17-11-7-3-1;;/h15-16,19-20,23-26H,1-10,13-14,21-22H2;2*1H/q+2;;/p-2
InChIKeyIHKSHQCSLZHLAA-UHFFFAOYSA-L
XLogP-0.63
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.42
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 31239
CID 31239
CID 15938
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CID 8816
CID 8816
CID 15939
CID 15939
CID 15664
CID 15664
CID 2683
CID 2683
CID 18985
CID 18985
CID 10874
CID 10874
CID 11107
CID 11107
CID 13886
CID 13886
CID 14338
CID 14338
CID 74937
CID 74937

Frequently Asked Questions

What is the IUPAC name of 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide?
The IUPAC name of 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide (CID 25110792) is 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide.
What is the SMILES notation for 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide?
The canonical SMILES for 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide is C1#Cc2ccc[n+](c2)CCCCCCCC[n+]2cccc(c2)C#CCCCCCC1.[I-].[I-].
What is the InChIKey of 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide?
The InChIKey is IHKSHQCSLZHLAA-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N2.2HI/c1-2-4-8-12-18-28-20-16-24-30(26-28)22-14-10-6-5-9-13-21-29-23-15-19-27(25-29)17-11-7-3-1;;/h15-16,19-20,23-26H,1-10,13-14,21-22H2;2*1H/q+2;;/p-2.
What are the key properties of 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide?
1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide has a molecular weight of 654.42 g/mol, XLogP of -0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diazoniatricyclo[23.3.1.110,14]triaconta-1(28),10,12,14(30),25(29),26-hexaen-15,23-diyne diiodide is sourced from PubChem (CID 25110792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).