CID 87421648

C15H12BiI3NO4 — CID 87421648

IUPAC—
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.[Bi]
InChIInChI=1S/C15H12I3NO4.Bi/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/t12-;/m0./s1
InChIKeyHWWVPBZBIJLLBX-YDALLXLXSA-N
MW859.96 g/mol
LogP3.57
Rot. Bonds5

About CID 87421648

CID 87421648 (PubChem CID 87421648) has the molecular formula C15H12BiI3NO4 and a molecular weight of 859.96 g/mol.

Molecular Properties

Compound NameCID 87421648
PubChem CID87421648
Molecular FormulaC15H12BiI3NO4
Molecular Weight859.96 g/mol
Exact Mass859.77
IUPAC Name—
SMILESN[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.[Bi]
InChIInChI=1S/C15H12I3NO4.Bi/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/t12-;/m0./s1
InChIKeyHWWVPBZBIJLLBX-YDALLXLXSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500859.96
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
CID 89131439
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid;sulfuric acid
CID 22908655
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
2-amino-3-[4-[4-hydroxy-3-[(2-oxo-1H-pyridin-4-yl)methyl]phenoxy]-3,5-diiodophenyl]propanoic acid
CID 14333175

Frequently Asked Questions

What is the IUPAC name of CID 87421648?
The IUPAC name of CID 87421648 (CID 87421648) is not available.
What is the SMILES notation for CID 87421648?
The canonical SMILES for CID 87421648 is N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.[Bi].
What is the InChIKey of CID 87421648?
The InChIKey is HWWVPBZBIJLLBX-YDALLXLXSA-N. The full InChI is InChI=1S/C15H12I3NO4.Bi/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/t12-;/m0./s1.
What are the key properties of CID 87421648?
CID 87421648 has a molecular weight of 859.96 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87421648 is sourced from PubChem (CID 87421648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).