CID 157353529

C99H88B17F11O34S4-4 — CID 157353529

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C40H31B9F2O11S.C26H23B6F3O9S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-5,19H,6-12H2,1H3,(H,39,40,41);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-4
InChIKeyHSVGMMPIGZFOIV-UHFFFAOYSA-J
MW2342.81 g/mol
LogP5.50
Rot. Bonds54

About CID 157353529

CID 157353529 (PubChem CID 157353529) has the molecular formula C99H88B17F11O34S4-4 and a molecular weight of 2342.81 g/mol.

Molecular Properties

Compound NameCID 157353529
PubChem CID157353529
Molecular FormulaC99H88B17F11O34S4-4
Molecular Weight2342.81 g/mol
Exact Mass2344.55
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C40H31B9F2O11S.C26H23B6F3O9S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-5,19H,6-12H2,1H3,(H,39,40,41);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-4
InChIKeyHSVGMMPIGZFOIV-UHFFFAOYSA-J
XLogP5.50
TPSA518.10 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds54
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002342.81
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 157353529?
The IUPAC name of CID 157353529 (CID 157353529) is not available.
What is the SMILES notation for CID 157353529?
The canonical SMILES for CID 157353529 is [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of CID 157353529?
The InChIKey is HSVGMMPIGZFOIV-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H31B9F2O11S.C26H23B6F3O9S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-5,19H,6-12H2,1H3,(H,39,40,41);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-4.
What are the key properties of CID 157353529?
CID 157353529 has a molecular weight of 2342.81 g/mol, XLogP of 5.50, 54 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157353529 is sourced from PubChem (CID 157353529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).