5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide

C29H27BI4N4 — CID 162643865

IUPAC5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide
SMILESCC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(C#Cc1cc[n+](C)cc1)C#Cc1cc[n+](C)cc1.[I-].[I-]
InChIInChI=1S/C29H27BI2N4.2HI/c1-20-26-19-27-21(2)29(32)23(4)36(27)30(35(26)22(3)28(20)31,13-7-24-9-15-33(5)16-10-24)14-8-25-11-17-34(6)18-12-25;;/h9-12,15-19H,1-6H3;2*1H/q+2;;/p-2
InChIKeyDKFIYZLSOZVKGQ-UHFFFAOYSA-L
MW949.99 g/mol
LogP-1.61
Rot. Bonds

About 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide

5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide (PubChem CID 162643865) has the molecular formula C29H27BI4N4 and a molecular weight of 949.99 g/mol. Its IUPAC name is 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide.

Molecular Properties

Compound Name5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide
PubChem CID162643865
Molecular FormulaC29H27BI4N4
Molecular Weight949.99 g/mol
Exact Mass949.85
IUPAC Name5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide
SMILESCC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(C#Cc1cc[n+](C)cc1)C#Cc1cc[n+](C)cc1.[I-].[I-]
InChIInChI=1S/C29H27BI2N4.2HI/c1-20-26-19-27-21(2)29(32)23(4)36(27)30(35(26)22(3)28(20)31,13-7-24-9-15-33(5)16-10-24)14-8-25-11-17-34(6)18-12-25;;/h9-12,15-19H,1-6H3;2*1H/q+2;;/p-2
InChIKeyDKFIYZLSOZVKGQ-UHFFFAOYSA-L
XLogP-1.61
TPSA15.70 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500949.99
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide?
The IUPAC name of 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide (CID 162643865) is 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide.
What is the SMILES notation for 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide?
The canonical SMILES for 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide is CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(C#Cc1cc[n+](C)cc1)C#Cc1cc[n+](C)cc1.[I-].[I-].
What is the InChIKey of 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide?
The InChIKey is DKFIYZLSOZVKGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H27BI2N4.2HI/c1-20-26-19-27-21(2)29(32)23(4)36(27)30(35(26)22(3)28(20)31,13-7-24-9-15-33(5)16-10-24)14-8-25-11-17-34(6)18-12-25;;/h9-12,15-19H,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide?
5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide has a molecular weight of 949.99 g/mol, XLogP of -1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-diiodo-4,6,10,12-tetramethyl-2,2-bis[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene diiodide is sourced from PubChem (CID 162643865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).