CID 157355859

C43H39B9F2O11S — CID 157355859

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C4)c1
InChIInChI=1S/C43H39B9F2O11S/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52/h1-6H,7-22H2,(H,59,60,61)
InChIKeyHFKSQUDYFUASPA-UHFFFAOYSA-N
MW899.14 g/mol
LogP2.18
Rot. Bonds19

About CID 157355859

CID 157355859 (PubChem CID 157355859) has the molecular formula C43H39B9F2O11S and a molecular weight of 899.14 g/mol.

Molecular Properties

Compound NameCID 157355859
PubChem CID157355859
Molecular FormulaC43H39B9F2O11S
Molecular Weight899.14 g/mol
Exact Mass900.30
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C4)c1
InChIInChI=1S/C43H39B9F2O11S/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52/h1-6H,7-22H2,(H,59,60,61)
InChIKeyHFKSQUDYFUASPA-UHFFFAOYSA-N
XLogP2.18
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500899.14
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 157355859?
The IUPAC name of CID 157355859 (CID 157355859) is not available.
What is the SMILES notation for CID 157355859?
The canonical SMILES for CID 157355859 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C4)c1.
What is the InChIKey of CID 157355859?
The InChIKey is HFKSQUDYFUASPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39B9F2O11S/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52/h1-6H,7-22H2,(H,59,60,61).
What are the key properties of CID 157355859?
CID 157355859 has a molecular weight of 899.14 g/mol, XLogP of 2.18, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157355859 is sourced from PubChem (CID 157355859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).