CID 59729541

C13H20BIOP — CID 59729541

IUPAC—
SMILESCC(C)C[B]P(I)C(C)(CO)c1ccccc1
InChIInChI=1S/C13H20BIOP/c1-11(2)9-14-17(15)13(3,10-16)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyWHFFGKGJMICPJR-UHFFFAOYSA-N
MW360.99 g/mol
LogP4.42
Rot. Bonds6

About CID 59729541

CID 59729541 (PubChem CID 59729541) has the molecular formula C13H20BIOP and a molecular weight of 360.99 g/mol.

Molecular Properties

Compound NameCID 59729541
PubChem CID59729541
Molecular FormulaC13H20BIOP
Molecular Weight360.99 g/mol
Exact Mass361.04
IUPAC Name—
SMILESCC(C)C[B]P(I)C(C)(CO)c1ccccc1
InChIInChI=1S/C13H20BIOP/c1-11(2)9-14-17(15)13(3,10-16)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyWHFFGKGJMICPJR-UHFFFAOYSA-N
XLogP4.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.99
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59729541?
The IUPAC name of CID 59729541 (CID 59729541) is not available.
What is the SMILES notation for CID 59729541?
The canonical SMILES for CID 59729541 is CC(C)C[B]P(I)C(C)(CO)c1ccccc1.
What is the InChIKey of CID 59729541?
The InChIKey is WHFFGKGJMICPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BIOP/c1-11(2)9-14-17(15)13(3,10-16)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3.
What are the key properties of CID 59729541?
CID 59729541 has a molecular weight of 360.99 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59729541 is sourced from PubChem (CID 59729541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).