CID 157289283

C110H104B20F12O40S4-4 — CID 157289283

IUPAC—
SMILES[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H29B6F3O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35/h3-6,22H,2,7-15H2,1H3,(H,42,43,44);2-5,21H,6-14H2,1H3,(H,41,42,43);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41)/p-4
InChIKeyOGEVNVMQXDJWDP-UHFFFAOYSA-J
MW2638.49 g/mol
LogP3.88
Rot. Bonds62

About CID 157289283

CID 157289283 (PubChem CID 157289283) has the molecular formula C110H104B20F12O40S4-4 and a molecular weight of 2638.49 g/mol.

Molecular Properties

Compound NameCID 157289283
PubChem CID157289283
Molecular FormulaC110H104B20F12O40S4-4
Molecular Weight2638.49 g/mol
Exact Mass2640.67
IUPAC Name—
SMILES[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H29B6F3O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35/h3-6,22H,2,7-15H2,1H3,(H,42,43,44);2-5,21H,6-14H2,1H3,(H,41,42,43);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41)/p-4
InChIKeyOGEVNVMQXDJWDP-UHFFFAOYSA-J
XLogP3.88
TPSA625.32 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds62
Heavy Atoms186
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002638.49
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 157289283?
The IUPAC name of CID 157289283 (CID 157289283) is not available.
What is the SMILES notation for CID 157289283?
The canonical SMILES for CID 157289283 is [B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.
What is the InChIKey of CID 157289283?
The InChIKey is OGEVNVMQXDJWDP-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H29B6F3O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35/h3-6,22H,2,7-15H2,1H3,(H,42,43,44);2-5,21H,6-14H2,1H3,(H,41,42,43);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41)/p-4.
What are the key properties of CID 157289283?
CID 157289283 has a molecular weight of 2638.49 g/mol, XLogP of 3.88, 62 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157289283 is sourced from PubChem (CID 157289283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).