CID 157354184

C61H69B2F2O11S+ — CID 157354184

IUPAC—
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3O)C2CC3CC(C2)CC1C3.[B][B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H28F2O6.C20H26O5.C18H15S.B2/c1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-20(10-3-8-2-9(5-10)6-11(20)4-8)25-19(23)14-12-7-13-15(14)18(22)24-17(13)16(12)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h9-18H,3-8H2,1-2H3;8-17,21H,2-7H2,1H3;1-15H;/q;;+1;
InChIKeyBSJOURHXXLUACY-UHFFFAOYSA-N
MW1069.90 g/mol
LogP9.05
Rot. Bonds9

About CID 157354184

CID 157354184 (PubChem CID 157354184) has the molecular formula C61H69B2F2O11S+ and a molecular weight of 1069.90 g/mol.

Molecular Properties

Compound NameCID 157354184
PubChem CID157354184
Molecular FormulaC61H69B2F2O11S+
Molecular Weight1069.90 g/mol
Exact Mass1069.47
IUPAC Name—
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3O)C2CC3CC(C2)CC1C3.[B][B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H28F2O6.C20H26O5.C18H15S.B2/c1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-20(10-3-8-2-9(5-10)6-11(20)4-8)25-19(23)14-12-7-13-15(14)18(22)24-17(13)16(12)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h9-18H,3-8H2,1-2H3;8-17,21H,2-7H2,1H3;1-15H;/q;;+1;
InChIKeyBSJOURHXXLUACY-UHFFFAOYSA-N
XLogP9.05
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.90
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157354184?
The IUPAC name of CID 157354184 (CID 157354184) is not available.
What is the SMILES notation for CID 157354184?
The canonical SMILES for CID 157354184 is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3O)C2CC3CC(C2)CC1C3.[B][B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157354184?
The InChIKey is BSJOURHXXLUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O6.C20H26O5.C18H15S.B2/c1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-20(10-3-8-2-9(5-10)6-11(20)4-8)25-19(23)14-12-7-13-15(14)18(22)24-17(13)16(12)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h9-18H,3-8H2,1-2H3;8-17,21H,2-7H2,1H3;1-15H;/q;;+1;.
What are the key properties of CID 157354184?
CID 157354184 has a molecular weight of 1069.90 g/mol, XLogP of 9.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157354184 is sourced from PubChem (CID 157354184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).