CID 161171232

C140H159BBr4Cl3F5N16O22 — CID 161171232

IUPAC—
SMILESBrc1ccc2c(c1)C=CC2.C.C.C.C.C.C.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CF.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)O)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(C)=O)cn1.Cl.O.O.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O.[B]c1cnc(OC)nc1
InChIInChI=1S/C34H28ClF2N5O4.C18H17N3O3.C17H15ClF2N2O.C17H15N3O4.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C5H5BN2O.CH3F.6CH4.ClH.3H2O/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)21-14-38-34(46-2)39-15-21)18-31(44)42-16-22(36)13-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35;1-11(22)9-21-10-16(12(2)23)15-6-13(4-5-17(15)21)14-7-19-18(24-3)20-8-14;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(21)14-8-20(9-16(22)23)15-4-3-11(5-13(14)15)12-6-18-17(24-2)19-7-12;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-9-5-7-2-4(6)3-8-5;1-2;;;;;;;;;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);4-8,10H,9H2,1-3H3;1-7,10,15,21H,8-9H2,(H,22,23);3-8H,9H2,1-2H3,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;2-3H,1H3;1H3;6*1H4;1H;3*1H2/t22-,30+;;10-,15+;;;;;;;;;;;;;;;;;/m1.1................./s1/i/hD
InChIKeyPWUNCMJGRMYUIK-BXXAHWCISA-N
MW2950.69 g/mol
LogP28.72
Rot. Bonds27

About CID 161171232

CID 161171232 (PubChem CID 161171232) has the molecular formula C140H159BBr4Cl3F5N16O22 and a molecular weight of 2950.69 g/mol.

Molecular Properties

Compound NameCID 161171232
PubChem CID161171232
Molecular FormulaC140H159BBr4Cl3F5N16O22
Molecular Weight2950.69 g/mol
Exact Mass2943.77
IUPAC Name—
SMILESBrc1ccc2c(c1)C=CC2.C.C.C.C.C.C.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CF.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)O)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(C)=O)cn1.Cl.O.O.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O.[B]c1cnc(OC)nc1
InChIInChI=1S/C34H28ClF2N5O4.C18H17N3O3.C17H15ClF2N2O.C17H15N3O4.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C5H5BN2O.CH3F.6CH4.ClH.3H2O/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)21-14-38-34(46-2)39-15-21)18-31(44)42-16-22(36)13-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35;1-11(22)9-21-10-16(12(2)23)15-6-13(4-5-17(15)21)14-7-19-18(24-3)20-8-14;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(21)14-8-20(9-16(22)23)15-4-3-11(5-13(14)15)12-6-18-17(24-2)19-7-12;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-9-5-7-2-4(6)3-8-5;1-2;;;;;;;;;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);4-8,10H,9H2,1-3H3;1-7,10,15,21H,8-9H2,(H,22,23);3-8H,9H2,1-2H3,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;2-3H,1H3;1H3;6*1H4;1H;3*1H2/t22-,30+;;10-,15+;;;;;;;;;;;;;;;;;/m1.1................./s1/i/hD
InChIKeyPWUNCMJGRMYUIK-BXXAHWCISA-N
XLogP28.72
TPSA537.12 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002950.69
LogP ≤ 528.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'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 161171232?
The IUPAC name of CID 161171232 (CID 161171232) is not available.
What is the SMILES notation for CID 161171232?
The canonical SMILES for CID 161171232 is Brc1ccc2c(c1)C=CC2.C.C.C.C.C.C.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CF.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)O)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(C)=O)cn1.Cl.O.O.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O.[B]c1cnc(OC)nc1.
What is the InChIKey of CID 161171232?
The InChIKey is PWUNCMJGRMYUIK-BXXAHWCISA-N. The full InChI is InChI=1S/C34H28ClF2N5O4.C18H17N3O3.C17H15ClF2N2O.C17H15N3O4.C16H18BrNO3.C11H9BrO.C9H7Br.C6H11BrO2.C5H5BN2O.CH3F.6CH4.ClH.3H2O/c1-19(43)26-17-41(29-11-10-20(12-25(26)29)21-14-38-34(46-2)39-15-21)18-31(44)42-16-22(36)13-30(42)33(45)40-28-9-5-7-24(32(28)37)23-6-3-4-8-27(23)35;1-11(22)9-21-10-16(12(2)23)15-6-13(4-5-17(15)21)14-7-19-18(24-3)20-8-14;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(21)14-8-20(9-16(22)23)15-4-3-11(5-13(14)15)12-6-18-17(24-2)19-7-12;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-9-5-7-2-4(6)3-8-5;1-2;;;;;;;;;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);4-8,10H,9H2,1-3H3;1-7,10,15,21H,8-9H2,(H,22,23);3-8H,9H2,1-2H3,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;2-3H,1H3;1H3;6*1H4;1H;3*1H2/t22-,30+;;10-,15+;;;;;;;;;;;;;;;;;/m1.1................./s1/i/hD.
What are the key properties of CID 161171232?
CID 161171232 has a molecular weight of 2950.69 g/mol, XLogP of 28.72, 27 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161171232 is sourced from PubChem (CID 161171232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).