CID 157279907

C40H30B9F3O11S — CID 157279907

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2)c1
InChIInChI=1S/C40H30B9F3O11S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49/h1-8,34H,9-18H2,(H,57,58,59)
InChIKeyNUQWOCOGJRDFLB-UHFFFAOYSA-N
MW873.04 g/mol
LogP2.34
Rot. Bonds19

About CID 157279907

CID 157279907 (PubChem CID 157279907) has the molecular formula C40H30B9F3O11S and a molecular weight of 873.04 g/mol.

Molecular Properties

Compound NameCID 157279907
PubChem CID157279907
Molecular FormulaC40H30B9F3O11S
Molecular Weight873.04 g/mol
Exact Mass874.23
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2)c1
InChIInChI=1S/C40H30B9F3O11S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49/h1-8,34H,9-18H2,(H,57,58,59)
InChIKeyNUQWOCOGJRDFLB-UHFFFAOYSA-N
XLogP2.34
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500873.04
LogP ≤ 52.34
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 157279907?
The IUPAC name of CID 157279907 (CID 157279907) is not available.
What is the SMILES notation for CID 157279907?
The canonical SMILES for CID 157279907 is [B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2)c1.
What is the InChIKey of CID 157279907?
The InChIKey is NUQWOCOGJRDFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30B9F3O11S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49/h1-8,34H,9-18H2,(H,57,58,59).
What are the key properties of CID 157279907?
CID 157279907 has a molecular weight of 873.04 g/mol, XLogP of 2.34, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157279907 is sourced from PubChem (CID 157279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).