CID 157248984

C135H134B17F14O47S7-7 — CID 157248984

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)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]Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)cc1.[B]Cc1ccc(OCCS(=O)(=O)[O-])cc1.[B]Cc1cccc(OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C40H31B9F2O11S.C25H28B3F3O7S.C19H22BF3O7S.C17H20BF3O7S.C16H18BF3O7S.2C9H11BO4S/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;26-8-14-2-17(9-27)19(10-28)18(3-14)11-37-21(32)23-4-15-1-16(5-23)7-24(6-15,13-23)22(33)38-20(25(29,30)31)12-39(34,35)36;20-9-12-1-3-13(4-2-12)10-29-17(24)14-5-7-15(8-6-14)18(25)30-16(19(21,22)23)11-31(26,27)28;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;10-7-8-1-3-9(4-2-8)14-5-6-15(11,12)13;10-7-8-2-1-3-9(6-8)14-4-5-15(11,12)13/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-3,15-16,20H,1,4-13H2,(H,34,35,36);1-4,14-16H,5-11H2,(H,26,27,28);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25);1-4H,5-7H2,(H,11,12,13);1-3,6H,4-5,7H2,(H,11,12,13)/p-7
InChIKeyWWUZQFXRRPMLEE-UHFFFAOYSA-G
MW3182.75 g/mol
LogP10.39
Rot. Bonds68

About CID 157248984

CID 157248984 (PubChem CID 157248984) has the molecular formula C135H134B17F14O47S7-7 and a molecular weight of 3182.75 g/mol.

Molecular Properties

Compound NameCID 157248984
PubChem CID157248984
Molecular FormulaC135H134B17F14O47S7-7
Molecular Weight3182.75 g/mol
Exact Mass3183.75
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)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]Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)cc1.[B]Cc1ccc(OCCS(=O)(=O)[O-])cc1.[B]Cc1cccc(OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C40H31B9F2O11S.C25H28B3F3O7S.C19H22BF3O7S.C17H20BF3O7S.C16H18BF3O7S.2C9H11BO4S/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;26-8-14-2-17(9-27)19(10-28)18(3-14)11-37-21(32)23-4-15-1-16(5-23)7-24(6-15,13-23)22(33)38-20(25(29,30)31)12-39(34,35)36;20-9-12-1-3-13(4-2-12)10-29-17(24)14-5-7-15(8-6-14)18(25)30-16(19(21,22)23)11-31(26,27)28;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;10-7-8-1-3-9(4-2-8)14-5-6-15(11,12)13;10-7-8-2-1-3-9(6-8)14-4-5-15(11,12)13/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-3,15-16,20H,1,4-13H2,(H,34,35,36);1-4,14-16H,5-11H2,(H,26,27,28);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25);1-4H,5-7H2,(H,11,12,13);1-3,6H,4-5,7H2,(H,11,12,13)/p-7
InChIKeyWWUZQFXRRPMLEE-UHFFFAOYSA-G
XLogP10.39
TPSA734.46 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds68
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003182.75
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

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 157248984?
The IUPAC name of CID 157248984 (CID 157248984) is not available.
What is the SMILES notation for CID 157248984?
The canonical SMILES for CID 157248984 is [B]Cc1cc(C[B])c(C[B])c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)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]Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)cc1.[B]Cc1ccc(OCCS(=O)(=O)[O-])cc1.[B]Cc1cccc(OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of CID 157248984?
The InChIKey is WWUZQFXRRPMLEE-UHFFFAOYSA-G. The full InChI is InChI=1S/C40H31B9F2O11S.C25H28B3F3O7S.C19H22BF3O7S.C17H20BF3O7S.C16H18BF3O7S.2C9H11BO4S/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;26-8-14-2-17(9-27)19(10-28)18(3-14)11-37-21(32)23-4-15-1-16(5-23)7-24(6-15,13-23)22(33)38-20(25(29,30)31)12-39(34,35)36;20-9-12-1-3-13(4-2-12)10-29-17(24)14-5-7-15(8-6-14)18(25)30-16(19(21,22)23)11-31(26,27)28;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;10-7-8-1-3-9(4-2-8)14-5-6-15(11,12)13;10-7-8-2-1-3-9(6-8)14-4-5-15(11,12)13/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-3,15-16,20H,1,4-13H2,(H,34,35,36);1-4,14-16H,5-11H2,(H,26,27,28);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25);1-4H,5-7H2,(H,11,12,13);1-3,6H,4-5,7H2,(H,11,12,13)/p-7.
What are the key properties of CID 157248984?
CID 157248984 has a molecular weight of 3182.75 g/mol, XLogP of 10.39, 68 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157248984 is sourced from PubChem (CID 157248984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).