CID 157177016

C39H29B9F2O11S — CID 157177016

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C39H29B9F2O11S/c40-9-19-1-22(12-43)32(23(2-19)13-44)59-36(52)29-8-31(38(54)61-34-26(16-47)5-21(11-42)6-27(34)17-48)30(7-28(29)35(51)58-18-39(49,50)62(55,56)57)37(53)60-33-24(14-45)3-20(10-41)4-25(33)15-46/h1-8H,9-18H2,(H,55,56,57)
InChIKeyGIZSQWCUBYSPMJ-UHFFFAOYSA-N
MW841.02 g/mol
LogP2.00
Rot. Bonds19

About CID 157177016

CID 157177016 (PubChem CID 157177016) has the molecular formula C39H29B9F2O11S and a molecular weight of 841.02 g/mol.

Molecular Properties

Compound NameCID 157177016
PubChem CID157177016
Molecular FormulaC39H29B9F2O11S
Molecular Weight841.02 g/mol
Exact Mass842.22
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C39H29B9F2O11S/c40-9-19-1-22(12-43)32(23(2-19)13-44)59-36(52)29-8-31(38(54)61-34-26(16-47)5-21(11-42)6-27(34)17-48)30(7-28(29)35(51)58-18-39(49,50)62(55,56)57)37(53)60-33-24(14-45)3-20(10-41)4-25(33)15-46/h1-8H,9-18H2,(H,55,56,57)
InChIKeyGIZSQWCUBYSPMJ-UHFFFAOYSA-N
XLogP2.00
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500841.02
LogP ≤ 52.00
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 157177016?
The IUPAC name of CID 157177016 (CID 157177016) is not available.
What is the SMILES notation for CID 157177016?
The canonical SMILES for CID 157177016 is [B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 157177016?
The InChIKey is GIZSQWCUBYSPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29B9F2O11S/c40-9-19-1-22(12-43)32(23(2-19)13-44)59-36(52)29-8-31(38(54)61-34-26(16-47)5-21(11-42)6-27(34)17-48)30(7-28(29)35(51)58-18-39(49,50)62(55,56)57)37(53)60-33-24(14-45)3-20(10-41)4-25(33)15-46/h1-8H,9-18H2,(H,55,56,57).
What are the key properties of CID 157177016?
CID 157177016 has a molecular weight of 841.02 g/mol, XLogP of 2.00, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157177016 is sourced from PubChem (CID 157177016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).