CID 159918177

C133H209BBrF2N14O18 — CID 159918177

IUPAC—
SMILESC.C.C.C.C.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCCCC1CCN(C(=O)OC(C)(C)C)CC1.CCN.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc2ccccc2[nH]1.CCN(CC1CCN(Cc2cccc(F)c2)CC1)C(=O)c1cc2ccccc2[nH]1.CCN(CC1CCNCC1)C(=O)c1cc2ccccc2[nH]1.Fc1cccc(CBr)c1.O=C(O)c1cc2ccccc2[nH]1.[B]
InChIInChI=1S/C24H28FN3O.C22H31N3O3.C17H23N3O.C14H25NO3.C14H27NO2.C11H19NO4.C9H7NO2.C7H6BrF.2C4H8O.C2H7N.5CH4.B/c1-2-28(24(29)23-15-20-7-3-4-9-22(20)26-23)17-18-10-12-27(13-11-18)16-19-6-5-8-21(25)14-19;1-5-24(20(26)19-14-17-8-6-7-9-18(17)23-19)15-16-10-12-25(13-11-16)21(27)28-22(2,3)4;1-2-20(12-13-7-9-18-10-8-13)17(21)16-11-14-5-3-4-6-15(14)19-16;1-5-6-12(16)11-7-9-15(10-8-11)13(17)18-14(2,3)4;1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;11-9(12)8-5-6-3-1-2-4-7(6)10-8;8-5-6-2-1-3-7(9)4-6;2*1-2-4-5-3-1;1-2-3;;;;;;/h3-9,14-15,18,26H,2,10-13,16-17H2,1H3;6-9,14,16,23H,5,10-13,15H2,1-4H3;3-6,11,13,18-19H,2,7-10,12H2,1H3;11H,5-10H2,1-4H3;12H,5-11H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);1-5,10H,(H,11,12);1-4H,5H2;2*1-4H2;2-3H2,1H3;5*1H4;
InChIKeyOETYTEKNOOXMQU-UHFFFAOYSA-N
MW2420.93 g/mol
LogP29.08
Rot. Bonds23

About CID 159918177

CID 159918177 (PubChem CID 159918177) has the molecular formula C133H209BBrF2N14O18 and a molecular weight of 2420.93 g/mol.

Molecular Properties

Compound NameCID 159918177
PubChem CID159918177
Molecular FormulaC133H209BBrF2N14O18
Molecular Weight2420.93 g/mol
Exact Mass2418.51
IUPAC Name—
SMILESC.C.C.C.C.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCCCC1CCN(C(=O)OC(C)(C)C)CC1.CCN.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc2ccccc2[nH]1.CCN(CC1CCN(Cc2cccc(F)c2)CC1)C(=O)c1cc2ccccc2[nH]1.CCN(CC1CCNCC1)C(=O)c1cc2ccccc2[nH]1.Fc1cccc(CBr)c1.O=C(O)c1cc2ccccc2[nH]1.[B]
InChIInChI=1S/C24H28FN3O.C22H31N3O3.C17H23N3O.C14H25NO3.C14H27NO2.C11H19NO4.C9H7NO2.C7H6BrF.2C4H8O.C2H7N.5CH4.B/c1-2-28(24(29)23-15-20-7-3-4-9-22(20)26-23)17-18-10-12-27(13-11-18)16-19-6-5-8-21(25)14-19;1-5-24(20(26)19-14-17-8-6-7-9-18(17)23-19)15-16-10-12-25(13-11-16)21(27)28-22(2,3)4;1-2-20(12-13-7-9-18-10-8-13)17(21)16-11-14-5-3-4-6-15(14)19-16;1-5-6-12(16)11-7-9-15(10-8-11)13(17)18-14(2,3)4;1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;11-9(12)8-5-6-3-1-2-4-7(6)10-8;8-5-6-2-1-3-7(9)4-6;2*1-2-4-5-3-1;1-2-3;;;;;;/h3-9,14-15,18,26H,2,10-13,16-17H2,1H3;6-9,14,16,23H,5,10-13,15H2,1-4H3;3-6,11,13,18-19H,2,7-10,12H2,1H3;11H,5-10H2,1-4H3;12H,5-11H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);1-5,10H,(H,11,12);1-4H,5H2;2*1-4H2;2-3H2,1H3;5*1H4;
InChIKeyOETYTEKNOOXMQU-UHFFFAOYSA-N
XLogP29.08
TPSA393.67 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002420.93
LogP ≤ 529.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159918177?
The IUPAC name of CID 159918177 (CID 159918177) is not available.
What is the SMILES notation for CID 159918177?
The canonical SMILES for CID 159918177 is C.C.C.C.C.C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCCCC1CCN(C(=O)OC(C)(C)C)CC1.CCN.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc2ccccc2[nH]1.CCN(CC1CCN(Cc2cccc(F)c2)CC1)C(=O)c1cc2ccccc2[nH]1.CCN(CC1CCNCC1)C(=O)c1cc2ccccc2[nH]1.Fc1cccc(CBr)c1.O=C(O)c1cc2ccccc2[nH]1.[B].
What is the InChIKey of CID 159918177?
The InChIKey is OETYTEKNOOXMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O.C22H31N3O3.C17H23N3O.C14H25NO3.C14H27NO2.C11H19NO4.C9H7NO2.C7H6BrF.2C4H8O.C2H7N.5CH4.B/c1-2-28(24(29)23-15-20-7-3-4-9-22(20)26-23)17-18-10-12-27(13-11-18)16-19-6-5-8-21(25)14-19;1-5-24(20(26)19-14-17-8-6-7-9-18(17)23-19)15-16-10-12-25(13-11-16)21(27)28-22(2,3)4;1-2-20(12-13-7-9-18-10-8-13)17(21)16-11-14-5-3-4-6-15(14)19-16;1-5-6-12(16)11-7-9-15(10-8-11)13(17)18-14(2,3)4;1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;11-9(12)8-5-6-3-1-2-4-7(6)10-8;8-5-6-2-1-3-7(9)4-6;2*1-2-4-5-3-1;1-2-3;;;;;;/h3-9,14-15,18,26H,2,10-13,16-17H2,1H3;6-9,14,16,23H,5,10-13,15H2,1-4H3;3-6,11,13,18-19H,2,7-10,12H2,1H3;11H,5-10H2,1-4H3;12H,5-11H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);1-5,10H,(H,11,12);1-4H,5H2;2*1-4H2;2-3H2,1H3;5*1H4;.
What are the key properties of CID 159918177?
CID 159918177 has a molecular weight of 2420.93 g/mol, XLogP of 29.08, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159918177 is sourced from PubChem (CID 159918177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).