CID 161335322

C102H110B2Br2F12KN14O18S — CID 161335322

IUPAC—
SMILESC1CCOC1.CC(C)(C)O.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(C)cccc2n1.CCOC(=O)c1nc2cccc(C)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)c1nc2cccc(C)n2c1Br.Cc1cccc(N)n1.Cc1cccc2nc(C(=O)O)c(-c3cccc(C(F)(F)F)c3)n12.Cc1cccc2nc(NC(=O)OC(C)(C)C)c(-c3cccc(C(F)(F)F)c3)n12.OB(O)c1cccc(C(F)(F)F)c1.[B]=NS.[K+].[OH-]
InChIInChI=1S/C20H20F3N3O2.C18H15F3N2O2.C16H11F3N2O2.C11H11BrN2O2.C11H12N2O2.C7H6BF3O2.C6H8N2.C5H7BrO3.C4H8O.C4H10O.BHNS.K.H2O/c1-12-7-5-10-15-24-17(25-18(27)28-19(2,3)4)16(26(12)15)13-8-6-9-14(11-13)20(21,22)23;1-3-25-17(24)15-16(23-11(2)6-4-9-14(23)22-15)12-7-5-8-13(10-12)18(19,20)21;1-9-4-2-7-12-20-13(15(22)23)14(21(9)12)10-5-3-6-11(8-10)16(17,18)19;1-3-16-11(15)9-10(12)14-7(2)5-4-6-8(14)13-9;1-3-15-11(14)9-7-13-8(2)5-4-6-10(13)12-9;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5-3-2-4-6(7)8-5;1-2-9-5(8)4(7)3-6;1-2-4-5-3-1;1-4(2,3)5;1-2-3;;/h5-11H,1-4H3,(H,25,27);4-10H,3H2,1-2H3;2-8H,1H3,(H,22,23);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-4,12-13H;2-4H,1H3,(H2,7,8);2-3H2,1H3;1-4H2;5H,1-3H3;3H;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyYMXGTOVDROXKND-UHFFFAOYSA-M
MW2300.65 g/mol
LogP19.06
Rot. Bonds15

About CID 161335322

CID 161335322 (PubChem CID 161335322) has the molecular formula C102H110B2Br2F12KN14O18S and a molecular weight of 2300.65 g/mol.

Molecular Properties

Compound NameCID 161335322
PubChem CID161335322
Molecular FormulaC102H110B2Br2F12KN14O18S
Molecular Weight2300.65 g/mol
Exact Mass2297.58
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)O.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(C)cccc2n1.CCOC(=O)c1nc2cccc(C)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)c1nc2cccc(C)n2c1Br.Cc1cccc(N)n1.Cc1cccc2nc(C(=O)O)c(-c3cccc(C(F)(F)F)c3)n12.Cc1cccc2nc(NC(=O)OC(C)(C)C)c(-c3cccc(C(F)(F)F)c3)n12.OB(O)c1cccc(C(F)(F)F)c1.[B]=NS.[K+].[OH-]
InChIInChI=1S/C20H20F3N3O2.C18H15F3N2O2.C16H11F3N2O2.C11H11BrN2O2.C11H12N2O2.C7H6BF3O2.C6H8N2.C5H7BrO3.C4H8O.C4H10O.BHNS.K.H2O/c1-12-7-5-10-15-24-17(25-18(27)28-19(2,3)4)16(26(12)15)13-8-6-9-14(11-13)20(21,22)23;1-3-25-17(24)15-16(23-11(2)6-4-9-14(23)22-15)12-7-5-8-13(10-12)18(19,20)21;1-9-4-2-7-12-20-13(15(22)23)14(21(9)12)10-5-3-6-11(8-10)16(17,18)19;1-3-16-11(15)9-10(12)14-7(2)5-4-6-8(14)13-9;1-3-15-11(14)9-7-13-8(2)5-4-6-10(13)12-9;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5-3-2-4-6(7)8-5;1-2-9-5(8)4(7)3-6;1-2-4-5-3-1;1-4(2,3)5;1-2-3;;/h5-11H,1-4H3,(H,25,27);4-10H,3H2,1-2H3;2-8H,1H3,(H,22,23);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-4,12-13H;2-4H,1H3,(H2,7,8);2-3H2,1H3;1-4H2;5H,1-3H3;3H;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyYMXGTOVDROXKND-UHFFFAOYSA-M
XLogP19.06
TPSA435.59 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002300.65
LogP ≤ 519.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161335322?
The IUPAC name of CID 161335322 (CID 161335322) is not available.
What is the SMILES notation for CID 161335322?
The canonical SMILES for CID 161335322 is C1CCOC1.CC(C)(C)O.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(C)cccc2n1.CCOC(=O)c1nc2cccc(C)n2c1-c1cccc(C(F)(F)F)c1.CCOC(=O)c1nc2cccc(C)n2c1Br.Cc1cccc(N)n1.Cc1cccc2nc(C(=O)O)c(-c3cccc(C(F)(F)F)c3)n12.Cc1cccc2nc(NC(=O)OC(C)(C)C)c(-c3cccc(C(F)(F)F)c3)n12.OB(O)c1cccc(C(F)(F)F)c1.[B]=NS.[K+].[OH-].
What is the InChIKey of CID 161335322?
The InChIKey is YMXGTOVDROXKND-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F3N3O2.C18H15F3N2O2.C16H11F3N2O2.C11H11BrN2O2.C11H12N2O2.C7H6BF3O2.C6H8N2.C5H7BrO3.C4H8O.C4H10O.BHNS.K.H2O/c1-12-7-5-10-15-24-17(25-18(27)28-19(2,3)4)16(26(12)15)13-8-6-9-14(11-13)20(21,22)23;1-3-25-17(24)15-16(23-11(2)6-4-9-14(23)22-15)12-7-5-8-13(10-12)18(19,20)21;1-9-4-2-7-12-20-13(15(22)23)14(21(9)12)10-5-3-6-11(8-10)16(17,18)19;1-3-16-11(15)9-10(12)14-7(2)5-4-6-8(14)13-9;1-3-15-11(14)9-7-13-8(2)5-4-6-10(13)12-9;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-5-3-2-4-6(7)8-5;1-2-9-5(8)4(7)3-6;1-2-4-5-3-1;1-4(2,3)5;1-2-3;;/h5-11H,1-4H3,(H,25,27);4-10H,3H2,1-2H3;2-8H,1H3,(H,22,23);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-4,12-13H;2-4H,1H3,(H2,7,8);2-3H2,1H3;1-4H2;5H,1-3H3;3H;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 161335322?
CID 161335322 has a molecular weight of 2300.65 g/mol, XLogP of 19.06, 15 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161335322 is sourced from PubChem (CID 161335322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).