bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium

C58H46I2N12O14U2-12 — CID 139200578

IUPACbis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium
SMILESCC(C)O.CC(C)O.O=C([O-])c1ccc(C(=O)[O-])c(I)c1.O=C([O-])c1ccc(C(=O)[O-])c(I)c1.[O-2].[O-2].[O-2].[O-2].[U].[U].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C18H12N6.2C8H5IO4.2C3H8O.4O.2U/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;2*9-6-3-4(7(10)11)1-2-5(6)8(12)13;2*1-3(2)4;;;;;;/h2*1-12H;2*1-3H,(H,10,11)(H,12,13);2*3-4H,1-2H3;;;;;;/q;;;;;;4*-2;;/p-4
InChIKeyPPRGIJDMHPIGDY-UHFFFAOYSA-J
MW1864.94 g/mol
LogP4.45
Rot. Bonds10

About bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium

bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium (PubChem CID 139200578) has the molecular formula C58H46I2N12O14U2-12 and a molecular weight of 1864.94 g/mol. Its IUPAC name is bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium.

Molecular Properties

Compound Namebis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium
PubChem CID139200578
Molecular FormulaC58H46I2N12O14U2-12
Molecular Weight1864.94 g/mol
Exact Mass1864.24
IUPAC Namebis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium
SMILESCC(C)O.CC(C)O.O=C([O-])c1ccc(C(=O)[O-])c(I)c1.O=C([O-])c1ccc(C(=O)[O-])c(I)c1.[O-2].[O-2].[O-2].[O-2].[U].[U].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C18H12N6.2C8H5IO4.2C3H8O.4O.2U/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;2*9-6-3-4(7(10)11)1-2-5(6)8(12)13;2*1-3(2)4;;;;;;/h2*1-12H;2*1-3H,(H,10,11)(H,12,13);2*3-4H,1-2H3;;;;;;/q;;;;;;4*-2;;/p-4
InChIKeyPPRGIJDMHPIGDY-UHFFFAOYSA-J
XLogP4.45
TPSA469.66 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001864.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium?
The IUPAC name of bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium (CID 139200578) is bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium.
What is the SMILES notation for bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium?
The canonical SMILES for bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium is CC(C)O.CC(C)O.O=C([O-])c1ccc(C(=O)[O-])c(I)c1.O=C([O-])c1ccc(C(=O)[O-])c(I)c1.[O-2].[O-2].[O-2].[O-2].[U].[U].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium?
The InChIKey is PPRGIJDMHPIGDY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H12N6.2C8H5IO4.2C3H8O.4O.2U/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;2*9-6-3-4(7(10)11)1-2-5(6)8(12)13;2*1-3(2)4;;;;;;/h2*1-12H;2*1-3H,(H,10,11)(H,12,13);2*3-4H,1-2H3;;;;;;/q;;;;;;4*-2;;/p-4.
What are the key properties of bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium?
bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium has a molecular weight of 1864.94 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-iodoterephthalate);tetrakis(oxygen(2-));bis(propan-2-ol);bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);uranium is sourced from PubChem (CID 139200578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).