CID 167595172

About CID 167595172

CID 167595172 (PubChem CID 167595172) has the molecular formula C114H109B9F19O51S7-7 and a molecular weight of 2977.81 g/mol.

Molecular Properties

Compound Name	CID 167595172
PubChem CID	167595172
Molecular Formula	C114H109B9F19O51S7-7
Molecular Weight	2977.81 g/mol
Exact Mass	2977.46
IUPAC Name	—
SMILES	[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CCCCC1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-]
InChI	InChI=1S/C20H18BF3O9S.C19H20BF3O7S.C18H20BF3O7S.C15H15B3F2O7S.C15H16BF3O7S.C14H14BF3O7S.C13H13BF2O7S/c21-6-9-2-1-8(17(25)33-14(20(22,23)24)7-34(28,29)30)4-12(9)31-18(26)15-10-3-11-13(5-10)32-19(27)16(11)15;20-8-13-4-3-12(17(24)30-16(19(21,22)23)9-31(26,27)28)7-15(13)29-18(25)14-6-10-1-2-11(14)5-10;19-9-13-7-6-12(8-14(13)28-16(23)11-4-2-1-3-5-11)17(24)29-15(18(20,21)22)10-30(25,26)27;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;16-8-10-3-5-11(6-4-10)14(21)25-7-1-2-13(20)26-12(15(17,18)19)9-27(22,23)24;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23;1-8(13(15,16)24(19,20)21)23-11(17)7-22-12(18)10-5-3-2-4-9(10)6-14/h1-2,4,10-11,13-16H,3,5-7H2,(H,28,29,30);3-4,7,10-11,14,16H,1-2,5-6,8-9H2,(H,26,27,28);6-8,11,15H,1-5,9-10H2,(H,25,26,27);2-3,8H,4-7H2,1H3,(H,23,24,25);3-6,12H,1-2,7-9H2,(H,22,23,24);1-3,6,11H,4-5,7-8H2,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,19,20,21)/p-7
InChIKey	DWLIGUXNXQRKAQ-UHFFFAOYSA-G
XLogP	8.63
TPSA	794.90 Å²
H-Bond Donors
H-Bond Acceptors	51
Rotatable Bonds	54
Heavy Atoms	200
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2977.81
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167595172?

The IUPAC name of CID 167595172 (CID 167595172) is not available.

What is the SMILES notation for CID 167595172?

The canonical SMILES for CID 167595172 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1OC(=O)C1CCCCC1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of CID 167595172?

The InChIKey is DWLIGUXNXQRKAQ-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H18BF3O9S.C19H20BF3O7S.C18H20BF3O7S.C15H15B3F2O7S.C15H16BF3O7S.C14H14BF3O7S.C13H13BF2O7S/c21-6-9-2-1-8(17(25)33-14(20(22,23)24)7-34(28,29)30)4-12(9)31-18(26)15-10-3-11-13(5-10)32-19(27)16(11)15;20-8-13-4-3-12(17(24)30-16(19(21,22)23)9-31(26,27)28)7-15(13)29-18(25)14-6-10-1-2-11(14)5-10;19-9-13-7-6-12(8-14(13)28-16(23)11-4-2-1-3-5-11)17(24)29-15(18(20,21)22)10-30(25,26)27;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;16-8-10-3-5-11(6-4-10)14(21)25-7-1-2-13(20)26-12(15(17,18)19)9-27(22,23)24;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23;1-8(13(15,16)24(19,20)21)23-11(17)7-22-12(18)10-5-3-2-4-9(10)6-14/h1-2,4,10-11,13-16H,3,5-7H2,(H,28,29,30);3-4,7,10-11,14,16H,1-2,5-6,8-9H2,(H,26,27,28);6-8,11,15H,1-5,9-10H2,(H,25,26,27);2-3,8H,4-7H2,1H3,(H,23,24,25);3-6,12H,1-2,7-9H2,(H,22,23,24);1-3,6,11H,4-5,7-8H2,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,19,20,21)/p-7.

What are the key properties of CID 167595172?

CID 167595172 has a molecular weight of 2977.81 g/mol, XLogP of 8.63, 54 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167595172 is sourced from PubChem (CID 167595172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).