CID 159025030

C31H44B2O8S2 — CID 159025030

IUPAC—
SMILESCC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.S=S
InChIInChI=1S/C17H25BO4.C14H19BO4.S2/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;1-2/h8-11H,1-7H3;6-9H,1-5H3;
InChIKeyJUEGOFOXCGKIQJ-UHFFFAOYSA-N
MW630.44 g/mol
LogP4.71
Rot. Bonds4

About CID 159025030

CID 159025030 (PubChem CID 159025030) has the molecular formula C31H44B2O8S2 and a molecular weight of 630.44 g/mol.

Molecular Properties

Compound NameCID 159025030
PubChem CID159025030
Molecular FormulaC31H44B2O8S2
Molecular Weight630.44 g/mol
Exact Mass630.27
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.S=S
InChIInChI=1S/C17H25BO4.C14H19BO4.S2/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;1-2/h8-11H,1-7H3;6-9H,1-5H3;
InChIKeyJUEGOFOXCGKIQJ-UHFFFAOYSA-N
XLogP4.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]cyclopropyl]carbamate
CID 170744351
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 172766473
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of CID 159025030?
The IUPAC name of CID 159025030 (CID 159025030) is not available.
What is the SMILES notation for CID 159025030?
The canonical SMILES for CID 159025030 is CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.S=S.
What is the InChIKey of CID 159025030?
The InChIKey is JUEGOFOXCGKIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4.C14H19BO4.S2/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;1-2/h8-11H,1-7H3;6-9H,1-5H3;.
What are the key properties of CID 159025030?
CID 159025030 has a molecular weight of 630.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159025030 is sourced from PubChem (CID 159025030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).