CID 174044472

C18H17B5O3 — CID 174044472

IUPAC—
SMILES[B]c1c([B])c(O)c([B])c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1[B]
InChIInChI=1S/C18H17B5O3/c1-17(2)18(3,4)26-23(25-17)10-7-5-9(6-8-10)11-12(19)14(21)15(22)16(24)13(11)20/h5-8,24H,1-4H3
InChIKeyKQZGUOZAIHALLK-UHFFFAOYSA-N
MW335.39 g/mol
LogP-1.47
Rot. Bonds2

About CID 174044472

CID 174044472 (PubChem CID 174044472) has the molecular formula C18H17B5O3 and a molecular weight of 335.39 g/mol.

Molecular Properties

Compound NameCID 174044472
PubChem CID174044472
Molecular FormulaC18H17B5O3
Molecular Weight335.39 g/mol
Exact Mass336.16
IUPAC Name—
SMILES[B]c1c([B])c(O)c([B])c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1[B]
InChIInChI=1S/C18H17B5O3/c1-17(2)18(3,4)26-23(25-17)10-7-5-9(6-8-10)11-12(19)14(21)15(22)16(24)13(11)20/h5-8,24H,1-4H3
InChIKeyKQZGUOZAIHALLK-UHFFFAOYSA-N
XLogP-1.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol
CID 144987923
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenol
CID 162354292
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
CID 174075977
CID 174075977
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-[4-(cyclopenten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629885
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910

Frequently Asked Questions

What is the IUPAC name of CID 174044472?
The IUPAC name of CID 174044472 (CID 174044472) is not available.
What is the SMILES notation for CID 174044472?
The canonical SMILES for CID 174044472 is [B]c1c([B])c(O)c([B])c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1[B].
What is the InChIKey of CID 174044472?
The InChIKey is KQZGUOZAIHALLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17B5O3/c1-17(2)18(3,4)26-23(25-17)10-7-5-9(6-8-10)11-12(19)14(21)15(22)16(24)13(11)20/h5-8,24H,1-4H3.
What are the key properties of CID 174044472?
CID 174044472 has a molecular weight of 335.39 g/mol, XLogP of -1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174044472 is sourced from PubChem (CID 174044472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).