CID 161050221

C110H110BBrCl3F5N16O19 — CID 161050221

IUPAC—
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.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)OC(C)(C)C)cn1.COc1ncc(B(O)O)cn1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O
InChIInChI=1S/C34H28ClF2N5O4.C21H23N3O4.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C5H7BN2O3.CH3F.ClH.H2O/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;1-13(25)17-11-24(12-19(26)28-21(2,3)4)18-7-6-14(8-16(17)18)15-9-22-20(27-5)23-10-15;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(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(20)14-7-19(8-16(21)22)15-3-2-11(4-13(14)15)12-5-17-9-18-6-12;1-11-5-7-2-4(3-8-5)6(9)10;1-2;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);6-11H,12H2,1-5H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-7,9H,8H2,1H3,(H,21,22);2-3,9-10H,1H3;1H3;1H;1H2/t22-,30+;;10-,15+;;;;;;/m1.1....../s1/i/hD
InChIKeyARAYRGBDMDQDPE-FVCYXZDBSA-N
MW2253.25 g/mol
LogP18.46
Rot. Bonds25

About CID 161050221

CID 161050221 (PubChem CID 161050221) has the molecular formula C110H110BBrCl3F5N16O19 and a molecular weight of 2253.25 g/mol.

Molecular Properties

Compound NameCID 161050221
PubChem CID161050221
Molecular FormulaC110H110BBrCl3F5N16O19
Molecular Weight2253.25 g/mol
Exact Mass2249.65
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)O)c2ccc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.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)OC(C)(C)C)cn1.COc1ncc(B(O)O)cn1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O
InChIInChI=1S/C34H28ClF2N5O4.C21H23N3O4.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C5H7BN2O3.CH3F.ClH.H2O/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;1-13(25)17-11-24(12-19(26)28-21(2,3)4)18-7-6-14(8-16(17)18)15-9-22-20(27-5)23-10-15;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(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(20)14-7-19(8-16(21)22)15-3-2-11(4-13(14)15)12-5-17-9-18-6-12;1-11-5-7-2-4(3-8-5)6(9)10;1-2;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);6-11H,12H2,1-5H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-7,9H,8H2,1H3,(H,21,22);2-3,9-10H,1H3;1H3;1H;1H2/t22-,30+;;10-,15+;;;;;;/m1.1....../s1/i/hD
InChIKeyARAYRGBDMDQDPE-FVCYXZDBSA-N
XLogP18.46
TPSA471.21 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002253.25
LogP ≤ 518.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161050221?
The IUPAC name of CID 161050221 (CID 161050221) is not available.
What is the SMILES notation for CID 161050221?
The canonical SMILES for CID 161050221 is CC(=O)c1cn(CC(=O)O)c2ccc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.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)OC(C)(C)C)cn1.COc1ncc(B(O)O)cn1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O.
What is the InChIKey of CID 161050221?
The InChIKey is ARAYRGBDMDQDPE-FVCYXZDBSA-N. The full InChI is InChI=1S/C34H28ClF2N5O4.C21H23N3O4.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C5H7BN2O3.CH3F.ClH.H2O/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;1-13(25)17-11-24(12-19(26)28-21(2,3)4)18-7-6-14(8-16(17)18)15-9-22-20(27-5)23-10-15;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(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(20)14-7-19(8-16(21)22)15-3-2-11(4-13(14)15)12-5-17-9-18-6-12;1-11-5-7-2-4(3-8-5)6(9)10;1-2;;/h3-12,14-15,17,22,30H,13,16,18H2,1-2H3,(H,40,45);6-11H,12H2,1-5H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-7,9H,8H2,1H3,(H,21,22);2-3,9-10H,1H3;1H3;1H;1H2/t22-,30+;;10-,15+;;;;;;/m1.1....../s1/i/hD.
What are the key properties of CID 161050221?
CID 161050221 has a molecular weight of 2253.25 g/mol, XLogP of 18.46, 25 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161050221 is sourced from PubChem (CID 161050221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).