CID 159192533

C97H96B24F2O46S6-6 — CID 159192533

About CID 159192533

CID 159192533 (PubChem CID 159192533) has the molecular formula C97H96B24F2O46S6-6 and a molecular weight of 2487.67 g/mol.

Molecular Properties

• Compound Name: CID 159192533
• PubChem CID: 159192533
• Molecular Formula: C97H96B24F2O46S6-6
• Molecular Weight: 2487.67 g/mol
• Exact Mass: 2490.57
• IUPAC Name: —
• SMILES: [B]Cc1c(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCC2(C)CCO2)c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCC2CO2)c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)OC)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)OCC)c1C[B]
• InChI: InChI=1S/C19H22B4O8S.C17H18B4O8S.C16H14B4F2O9S.C16H18B4O7S.C15H16B4O7S.C14H14B4O7S/c1-19(2-3-31-19)10-30-18(25)16-14(9-23)12(7-21)11(6-20)13(8-22)15(16)17(24)29-4-5-32(26,27)28;18-3-10-11(4-19)13(6-21)15(17(23)29-8-9-7-28-9)14(12(10)5-20)16(22)27-1-2-30(24,25)26;17-1-7-8(2-18)10(4-20)13(12(14(24)25)9(7)3-19)15(26)30-5-11(23)31-6-16(21,22)32(27,28)29;1-2-26-15(21)13-11(7-19)9(5-17)10(6-18)12(8-20)14(13)16(22)27-3-4-28(23,24)25;1-25-14(20)12-10(6-18)8(4-16)9(5-17)11(7-19)13(12)15(21)26-2-3-27(22,23)24;15-3-7-8(4-16)10(6-18)12(11(13(19)20)9(7)5-17)14(21)25-1-2-26(22,23)24/h2-10H2,1H3,(H,26,27,28);9H,1-8H2,(H,24,25,26);1-6H2,(H,24,25)(H,27,28,29);2-8H2,1H3,(H,23,24,25);2-7H2,1H3,(H,22,23,24);1-6H2,(H,19,20)(H,22,23,24)/p-6
• InChIKey: HPWBVXCAHAAOIU-UHFFFAOYSA-H
• XLogP: -6.24
• TPSA: 728.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 61
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2487.67
LogP ≤ 5	-6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159192533?

The IUPAC name of CID 159192533 (CID 159192533) is not available.

What is the SMILES notation for CID 159192533?

The canonical SMILES for CID 159192533 is [B]Cc1c(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCC2(C)CCO2)c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCC2CO2)c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)OC)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)OCC)c1C[B].

What is the InChIKey of CID 159192533?

The InChIKey is HPWBVXCAHAAOIU-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H22B4O8S.C17H18B4O8S.C16H14B4F2O9S.C16H18B4O7S.C15H16B4O7S.C14H14B4O7S/c1-19(2-3-31-19)10-30-18(25)16-14(9-23)12(7-21)11(6-20)13(8-22)15(16)17(24)29-4-5-32(26,27)28;18-3-10-11(4-19)13(6-21)15(17(23)29-8-9-7-28-9)14(12(10)5-20)16(22)27-1-2-30(24,25)26;17-1-7-8(2-18)10(4-20)13(12(14(24)25)9(7)3-19)15(26)30-5-11(23)31-6-16(21,22)32(27,28)29;1-2-26-15(21)13-11(7-19)9(5-17)10(6-18)12(8-20)14(13)16(22)27-3-4-28(23,24)25;1-25-14(20)12-10(6-18)8(4-16)9(5-17)11(7-19)13(12)15(21)26-2-3-27(22,23)24;15-3-7-8(4-16)10(6-18)12(11(13(19)20)9(7)5-17)14(21)25-1-2-26(22,23)24/h2-10H2,1H3,(H,26,27,28);9H,1-8H2,(H,24,25,26);1-6H2,(H,24,25)(H,27,28,29);2-8H2,1H3,(H,23,24,25);2-7H2,1H3,(H,22,23,24);1-6H2,(H,19,20)(H,22,23,24)/p-6.

What are the key properties of CID 159192533?

CID 159192533 has a molecular weight of 2487.67 g/mol, XLogP of -6.24, 61 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159192533 is sourced from PubChem (CID 159192533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).