CID 159881912

C29H23B6O9S- — CID 159881912

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(C(=O)OCCS(=O)(=O)[O-])c2)c1
InChIInChI=1S/C29H24B6O9S/c30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35/h3-9H,1-2,10-15H2,(H,39,40,41)/p-1
InChIKeyHFZMUMSLIHOMCN-UHFFFAOYSA-M
MW612.43 g/mol
LogP0.84
Rot. Bonds14

About CID 159881912

CID 159881912 (PubChem CID 159881912) has the molecular formula C29H23B6O9S- and a molecular weight of 612.43 g/mol.

Molecular Properties

Compound NameCID 159881912
PubChem CID159881912
Molecular FormulaC29H23B6O9S-
Molecular Weight612.43 g/mol
Exact Mass613.16
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(C(=O)OCCS(=O)(=O)[O-])c2)c1
InChIInChI=1S/C29H24B6O9S/c30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35/h3-9H,1-2,10-15H2,(H,39,40,41)/p-1
InChIKeyHFZMUMSLIHOMCN-UHFFFAOYSA-M
XLogP0.84
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.43
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159881912?
The IUPAC name of CID 159881912 (CID 159881912) is not available.
What is the SMILES notation for CID 159881912?
The canonical SMILES for CID 159881912 is [B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(C(=O)OCCS(=O)(=O)[O-])c2)c1.
What is the InChIKey of CID 159881912?
The InChIKey is HFZMUMSLIHOMCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24B6O9S/c30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35/h3-9H,1-2,10-15H2,(H,39,40,41)/p-1.
What are the key properties of CID 159881912?
CID 159881912 has a molecular weight of 612.43 g/mol, XLogP of 0.84, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159881912 is sourced from PubChem (CID 159881912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).