CID 136702031

C22H37B2O5Si — CID 136702031

IUPAC—
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)c(C[Si](C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H37B2O5Si/c1-19(2)20(3,4)27-23(26-19)17-12-15(25-9)13-18(16(17)14-30(10)11)24-28-21(5,6)22(7,8)29-24/h12-13H,14H2,1-11H3
InChIKeyGCCKJWLIAFCGFS-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.13
Rot. Bonds5

About CID 136702031

CID 136702031 (PubChem CID 136702031) has the molecular formula C22H37B2O5Si and a molecular weight of 431.24 g/mol.

Molecular Properties

Compound NameCID 136702031
PubChem CID136702031
Molecular FormulaC22H37B2O5Si
Molecular Weight431.24 g/mol
Exact Mass431.26
IUPAC Name—
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)c(C[Si](C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H37B2O5Si/c1-19(2)20(3,4)27-23(26-19)17-12-15(25-9)13-18(16(17)14-30(10)11)24-28-21(5,6)22(7,8)29-24/h12-13H,14H2,1-11H3
InChIKeyGCCKJWLIAFCGFS-UHFFFAOYSA-N
XLogP3.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 119078132
CID 119078132
2-(3-ethoxy-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164893130
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169153989
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
CID 178071001
CID 178071001
[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-trimethylazanium
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Frequently Asked Questions

What is the IUPAC name of CID 136702031?
The IUPAC name of CID 136702031 (CID 136702031) is not available.
What is the SMILES notation for CID 136702031?
The canonical SMILES for CID 136702031 is COc1cc(B2OC(C)(C)C(C)(C)O2)c(C[Si](C)C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of CID 136702031?
The InChIKey is GCCKJWLIAFCGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37B2O5Si/c1-19(2)20(3,4)27-23(26-19)17-12-15(25-9)13-18(16(17)14-30(10)11)24-28-21(5,6)22(7,8)29-24/h12-13H,14H2,1-11H3.
What are the key properties of CID 136702031?
CID 136702031 has a molecular weight of 431.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136702031 is sourced from PubChem (CID 136702031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).