CID 90378418

C17H17B2IO2 — CID 90378418

IUPAC—
SMILES[B]c1cc(C(C)(C)c2cc(C)c(O)c(I)c2)cc([B])c1OC
InChIInChI=1S/C17H17B2IO2/c1-9-5-10(8-14(20)15(9)21)17(2,3)11-6-12(18)16(22-4)13(19)7-11/h5-8,21H,1-4H3
InChIKeyQWVXCLSJWJERPH-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.23
Rot. Bonds3

About CID 90378418

CID 90378418 (PubChem CID 90378418) has the molecular formula C17H17B2IO2 and a molecular weight of 401.85 g/mol.

Molecular Properties

Compound NameCID 90378418
PubChem CID90378418
Molecular FormulaC17H17B2IO2
Molecular Weight401.85 g/mol
Exact Mass402.05
IUPAC Name—
SMILES[B]c1cc(C(C)(C)c2cc(C)c(O)c(I)c2)cc([B])c1OC
InChIInChI=1S/C17H17B2IO2/c1-9-5-10(8-14(20)15(9)21)17(2,3)11-6-12(18)16(22-4)13(19)7-11/h5-8,21H,1-4H3
InChIKeyQWVXCLSJWJERPH-UHFFFAOYSA-N
XLogP2.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90378418?
The IUPAC name of CID 90378418 (CID 90378418) is not available.
What is the SMILES notation for CID 90378418?
The canonical SMILES for CID 90378418 is [B]c1cc(C(C)(C)c2cc(C)c(O)c(I)c2)cc([B])c1OC.
What is the InChIKey of CID 90378418?
The InChIKey is QWVXCLSJWJERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17B2IO2/c1-9-5-10(8-14(20)15(9)21)17(2,3)11-6-12(18)16(22-4)13(19)7-11/h5-8,21H,1-4H3.
What are the key properties of CID 90378418?
CID 90378418 has a molecular weight of 401.85 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90378418 is sourced from PubChem (CID 90378418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).