CID 157081749

C142H172B26Cl2F4O30S2+2 — CID 157081749

IUPAC—
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC(=O)CC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.O=C(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H38F2O8.2C25H33ClO7.C23H32O6.C19H17S.C18H15S.C3H4F2O2.B26/c1-26(30,31)24(34)37-13-21(32)5-22-19-3-16-4-20(22)12-27(6-16,11-19)25(35)38-14-23(33)39-29-9-17-2-18(10-29)8-28(36,7-17)15-29;2*26-11-19(27)32-21-17-2-14-3-18(21)10-23(4-14,9-17)22(29)31-12-20(28)33-25-7-15-1-16(8-25)6-24(30,5-15)13-25;24-18(29-23-7-14-1-15(8-23)6-22(27,5-14)12-23)11-28-20(26)21-4-13-2-16(9-21)19(25)17(3-13)10-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7;1-15(2)22(16(3)4)25(21(13)14)26(23(17(5)6)18(7)8)24(19(9)10)20(11)12/h16-20,22,36H,2-15H2,1H3;2*14-18,21,30H,1-13H2;13-17,19,25,27H,1-12H2;2-15H,1H3;1-15H;1H3,(H,6,7);/q;;;;2*+1;;
InChIKeyCBMRADRUEPZXTC-UHFFFAOYSA-N
MW2851.05 g/mol
LogP13.06
Rot. Bonds43

About CID 157081749

CID 157081749 (PubChem CID 157081749) has the molecular formula C142H172B26Cl2F4O30S2+2 and a molecular weight of 2851.05 g/mol.

Molecular Properties

Compound NameCID 157081749
PubChem CID157081749
Molecular FormulaC142H172B26Cl2F4O30S2+2
Molecular Weight2851.05 g/mol
Exact Mass2853.31
IUPAC Name—
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC(=O)CC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.O=C(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H38F2O8.2C25H33ClO7.C23H32O6.C19H17S.C18H15S.C3H4F2O2.B26/c1-26(30,31)24(34)37-13-21(32)5-22-19-3-16-4-20(22)12-27(6-16,11-19)25(35)38-14-23(33)39-29-9-17-2-18(10-29)8-28(36,7-17)15-29;2*26-11-19(27)32-21-17-2-14-3-18(21)10-23(4-14,9-17)22(29)31-12-20(28)33-25-7-15-1-16(8-25)6-24(30,5-15)13-25;24-18(29-23-7-14-1-15(8-23)6-22(27,5-14)12-23)11-28-20(26)21-4-13-2-16(9-21)19(25)17(3-13)10-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7;1-15(2)22(16(3)4)25(21(13)14)26(23(17(5)6)18(7)8)24(19(9)10)20(11)12/h16-20,22,36H,2-15H2,1H3;2*14-18,21,30H,1-13H2;13-17,19,25,27H,1-12H2;2-15H,1H3;1-15H;1H3,(H,6,7);/q;;;;2*+1;;
InChIKeyCBMRADRUEPZXTC-UHFFFAOYSA-N
XLogP13.06
TPSA444.82 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds43
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002851.05
LogP ≤ 513.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157081749?
The IUPAC name of CID 157081749 (CID 157081749) is not available.
What is the SMILES notation for CID 157081749?
The canonical SMILES for CID 157081749 is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC(=O)CC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.O=C(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC12CC3CC(CC(O)(C3)C1)C2.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157081749?
The InChIKey is CBMRADRUEPZXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O8.2C25H33ClO7.C23H32O6.C19H17S.C18H15S.C3H4F2O2.B26/c1-26(30,31)24(34)37-13-21(32)5-22-19-3-16-4-20(22)12-27(6-16,11-19)25(35)38-14-23(33)39-29-9-17-2-18(10-29)8-28(36,7-17)15-29;2*26-11-19(27)32-21-17-2-14-3-18(21)10-23(4-14,9-17)22(29)31-12-20(28)33-25-7-15-1-16(8-25)6-24(30,5-15)13-25;24-18(29-23-7-14-1-15(8-23)6-22(27,5-14)12-23)11-28-20(26)21-4-13-2-16(9-21)19(25)17(3-13)10-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7;1-15(2)22(16(3)4)25(21(13)14)26(23(17(5)6)18(7)8)24(19(9)10)20(11)12/h16-20,22,36H,2-15H2,1H3;2*14-18,21,30H,1-13H2;13-17,19,25,27H,1-12H2;2-15H,1H3;1-15H;1H3,(H,6,7);/q;;;;2*+1;;.
What are the key properties of CID 157081749?
CID 157081749 has a molecular weight of 2851.05 g/mol, XLogP of 13.06, 43 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157081749 is sourced from PubChem (CID 157081749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).