CID 157248991

C40H31B9F2O11S — CID 157248991

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1
InChIInChI=1S/C40H31B9F2O11S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45/h2-9,19H,10-18H2,1H3,(H,56,57,58)
InChIKeyKNTRUQOETZHCAY-UHFFFAOYSA-N
MW855.05 g/mol
LogP2.39
Rot. Bonds19

About CID 157248991

CID 157248991 (PubChem CID 157248991) has the molecular formula C40H31B9F2O11S and a molecular weight of 855.05 g/mol.

Molecular Properties

Compound NameCID 157248991
PubChem CID157248991
Molecular FormulaC40H31B9F2O11S
Molecular Weight855.05 g/mol
Exact Mass856.24
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1
InChIInChI=1S/C40H31B9F2O11S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45/h2-9,19H,10-18H2,1H3,(H,56,57,58)
InChIKeyKNTRUQOETZHCAY-UHFFFAOYSA-N
XLogP2.39
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.05
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 157248991?
The IUPAC name of CID 157248991 (CID 157248991) is not available.
What is the SMILES notation for CID 157248991?
The canonical SMILES for CID 157248991 is [B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.
What is the InChIKey of CID 157248991?
The InChIKey is KNTRUQOETZHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31B9F2O11S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45/h2-9,19H,10-18H2,1H3,(H,56,57,58).
What are the key properties of CID 157248991?
CID 157248991 has a molecular weight of 855.05 g/mol, XLogP of 2.39, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157248991 is sourced from PubChem (CID 157248991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).