CID 91188217

C21H41B3O3 — CID 91188217

IUPAC—
SMILESCC.[2H]CC1CCC([B])O1.[B]C1CCC(CCC)O1.[B]C1CCC(CCC)O1
InChIInChI=1S/2C7H13BO.C5H9BO.C2H6/c2*1-2-3-6-4-5-7(8)9-6;1-4-2-3-5(6)7-4;1-2/h2*6-7H,2-5H2,1H3;4-5H,2-3H2,1H3;1-2H3/i;;1D;
InChIKeyAADVICRCQWCJAO-XZVVQQHRSA-N
MW375.00 g/mol
LogP4.63
Rot. Bonds5

About CID 91188217

CID 91188217 (PubChem CID 91188217) has the molecular formula C21H41B3O3 and a molecular weight of 375.00 g/mol.

Molecular Properties

Compound NameCID 91188217
PubChem CID91188217
Molecular FormulaC21H41B3O3
Molecular Weight375.00 g/mol
Exact Mass375.34
IUPAC Name—
SMILESCC.[2H]CC1CCC([B])O1.[B]C1CCC(CCC)O1.[B]C1CCC(CCC)O1
InChIInChI=1S/2C7H13BO.C5H9BO.C2H6/c2*1-2-3-6-4-5-7(8)9-6;1-4-2-3-5(6)7-4;1-2/h2*6-7H,2-5H2,1H3;4-5H,2-3H2,1H3;1-2H3/i;;1D;
InChIKeyAADVICRCQWCJAO-XZVVQQHRSA-N
XLogP4.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.00
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91188217?
The IUPAC name of CID 91188217 (CID 91188217) is not available.
What is the SMILES notation for CID 91188217?
The canonical SMILES for CID 91188217 is CC.[2H]CC1CCC([B])O1.[B]C1CCC(CCC)O1.[B]C1CCC(CCC)O1.
What is the InChIKey of CID 91188217?
The InChIKey is AADVICRCQWCJAO-XZVVQQHRSA-N. The full InChI is InChI=1S/2C7H13BO.C5H9BO.C2H6/c2*1-2-3-6-4-5-7(8)9-6;1-4-2-3-5(6)7-4;1-2/h2*6-7H,2-5H2,1H3;4-5H,2-3H2,1H3;1-2H3/i;;1D;.
What are the key properties of CID 91188217?
CID 91188217 has a molecular weight of 375.00 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91188217 is sourced from PubChem (CID 91188217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).