CID 169256695

C23H37BClF3O3Si- — CID 169256695

IUPAC—
SMILESCc1cc(C(C)(CO[Si-](C)(C)C(C)(C)C)C(F)(F)F)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H37BClF3O3Si/c1-15-12-16(18(25)13-17(15)24-30-20(5,6)21(7,8)31-24)22(9,23(26,27)28)14-29-32(10,11)19(2,3)4/h12-13H,14H2,1-11H3/q-1
InChIKeyULOBXTBYTOSGMO-UHFFFAOYSA-N
MW492.89 g/mol
LogP6.79
Rot. Bonds5

About CID 169256695

CID 169256695 (PubChem CID 169256695) has the molecular formula C23H37BClF3O3Si- and a molecular weight of 492.89 g/mol.

Molecular Properties

Compound NameCID 169256695
PubChem CID169256695
Molecular FormulaC23H37BClF3O3Si-
Molecular Weight492.89 g/mol
Exact Mass492.23
IUPAC Name—
SMILESCc1cc(C(C)(CO[Si-](C)(C)C(C)(C)C)C(F)(F)F)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H37BClF3O3Si/c1-15-12-16(18(25)13-17(15)24-30-20(5,6)21(7,8)31-24)22(9,23(26,27)28)14-29-32(10,11)19(2,3)4/h12-13H,14H2,1-11H3/q-1
InChIKeyULOBXTBYTOSGMO-UHFFFAOYSA-N
XLogP6.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 56.79
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 169256695?
The IUPAC name of CID 169256695 (CID 169256695) is not available.
What is the SMILES notation for CID 169256695?
The canonical SMILES for CID 169256695 is Cc1cc(C(C)(CO[Si-](C)(C)C(C)(C)C)C(F)(F)F)c(Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 169256695?
The InChIKey is ULOBXTBYTOSGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BClF3O3Si/c1-15-12-16(18(25)13-17(15)24-30-20(5,6)21(7,8)31-24)22(9,23(26,27)28)14-29-32(10,11)19(2,3)4/h12-13H,14H2,1-11H3/q-1.
What are the key properties of CID 169256695?
CID 169256695 has a molecular weight of 492.89 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169256695 is sourced from PubChem (CID 169256695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).