CID 159121377

C92H88B12F4O28S4-4 — CID 159121377

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OCC(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OCC(F)(F)S(=O)(=O)[O-])cccc23)c(C[B])c1
InChIInChI=1S/C23H27B3F2O7S.C23H17B3F2O7S.C23H29B3O7S.C23H19B3O7S/c2*24-9-13-7-14(10-25)20(15(8-13)11-26)35-22(30)19-6-2-3-16-17(19)4-1-5-18(16)21(29)34-12-23(27,28)36(31,32)33;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31/h7-8,16-19H,1-6,9-12H2,(H,31,32,33);1-8H,9-12H2,(H,31,32,33);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31)/p-4
InChIKeyXFVLONDMOMVLBR-UHFFFAOYSA-J
MW1975.69 g/mol
LogP7.76
Rot. Bonds36

About CID 159121377

CID 159121377 (PubChem CID 159121377) has the molecular formula C92H88B12F4O28S4-4 and a molecular weight of 1975.69 g/mol.

Molecular Properties

Compound NameCID 159121377
PubChem CID159121377
Molecular FormulaC92H88B12F4O28S4-4
Molecular Weight1975.69 g/mol
Exact Mass1976.54
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OCC(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OCC(F)(F)S(=O)(=O)[O-])cccc23)c(C[B])c1
InChIInChI=1S/C23H27B3F2O7S.C23H17B3F2O7S.C23H29B3O7S.C23H19B3O7S/c2*24-9-13-7-14(10-25)20(15(8-13)11-26)35-22(30)19-6-2-3-16-17(19)4-1-5-18(16)21(29)34-12-23(27,28)36(31,32)33;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31/h7-8,16-19H,1-6,9-12H2,(H,31,32,33);1-8H,9-12H2,(H,31,32,33);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31)/p-4
InChIKeyXFVLONDMOMVLBR-UHFFFAOYSA-J
XLogP7.76
TPSA439.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001975.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 159121377?
The IUPAC name of CID 159121377 (CID 159121377) is not available.
What is the SMILES notation for CID 159121377?
The canonical SMILES for CID 159121377 is [B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OCC(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OCC(F)(F)S(=O)(=O)[O-])cccc23)c(C[B])c1.
What is the InChIKey of CID 159121377?
The InChIKey is XFVLONDMOMVLBR-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H27B3F2O7S.C23H17B3F2O7S.C23H29B3O7S.C23H19B3O7S/c2*24-9-13-7-14(10-25)20(15(8-13)11-26)35-22(30)19-6-2-3-16-17(19)4-1-5-18(16)21(29)34-12-23(27,28)36(31,32)33;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31/h7-8,16-19H,1-6,9-12H2,(H,31,32,33);1-8H,9-12H2,(H,31,32,33);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31)/p-4.
What are the key properties of CID 159121377?
CID 159121377 has a molecular weight of 1975.69 g/mol, XLogP of 7.76, 36 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159121377 is sourced from PubChem (CID 159121377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).