CID 160718287

C102H110BBrCl3F5N24O16 — CID 160718287

IUPAC—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cn[nH]c3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cn[nH]c3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O
InChIInChI=1S/C30H24ClF2N7O3.C17H15ClF2N2O.C17H19N5O3.C14H16BrN3O3.C13H11N5O3.C9H15BN2O2.CH3F.CH4.ClH.H2O/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42;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;1-17(2,3)25-14(23)9-22-13-5-4-10(11-7-19-20-8-11)6-12(13)15(21-22)16(18)24;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;14-13(21)12-9-3-7(8-4-15-16-5-8)1-2-10(9)18(17-12)6-11(19)20;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2;;;/h1-10,12-13,18,25H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43);1-7,10,15,21H,8-9H2,(H,22,23);4-8H,9H2,1-3H3,(H2,18,24)(H,19,20);4-6H,7H2,1-3H3,(H2,16,20);1-5H,6H2,(H2,14,21)(H,15,16)(H,19,20);5-6H,1-4H3,(H,11,12);1H3;1H4;1H;1H2/t18-,25+;10-,15+;;;;;;;;/m11......../s1/i/hD
InChIKeyVXQFWRIETJGFKK-LQICUOKQSA-N
MW2221.23 g/mol
LogP14.59
Rot. Bonds22

About CID 160718287

CID 160718287 (PubChem CID 160718287) has the molecular formula C102H110BBrCl3F5N24O16 and a molecular weight of 2221.23 g/mol.

Molecular Properties

Compound NameCID 160718287
PubChem CID160718287
Molecular FormulaC102H110BBrCl3F5N24O16
Molecular Weight2221.23 g/mol
Exact Mass2217.69
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cn[nH]c3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cn[nH]c3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O
InChIInChI=1S/C30H24ClF2N7O3.C17H15ClF2N2O.C17H19N5O3.C14H16BrN3O3.C13H11N5O3.C9H15BN2O2.CH3F.CH4.ClH.H2O/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42;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;1-17(2,3)25-14(23)9-22-13-5-4-10(11-7-19-20-8-11)6-12(13)15(21-22)16(18)24;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;14-13(21)12-9-3-7(8-4-15-16-5-8)1-2-10(9)18(17-12)6-11(19)20;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2;;;/h1-10,12-13,18,25H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43);1-7,10,15,21H,8-9H2,(H,22,23);4-8H,9H2,1-3H3,(H2,18,24)(H,19,20);4-6H,7H2,1-3H3,(H2,16,20);1-5H,6H2,(H2,14,21)(H,15,16)(H,19,20);5-6H,1-4H3,(H,11,12);1H3;1H4;1H;1H2/t18-,25+;10-,15+;;;;;;;;/m11......../s1/i/hD
InChIKeyVXQFWRIETJGFKK-LQICUOKQSA-N
XLogP14.59
TPSA588.76 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002221.23
LogP ≤ 514.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

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 160718287?
The IUPAC name of CID 160718287 (CID 160718287) is not available.
What is the SMILES notation for CID 160718287?
The canonical SMILES for CID 160718287 is C.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3cn[nH]c3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3cn[nH]c3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[2H]O.
What is the InChIKey of CID 160718287?
The InChIKey is VXQFWRIETJGFKK-LQICUOKQSA-N. The full InChI is InChI=1S/C30H24ClF2N7O3.C17H15ClF2N2O.C17H19N5O3.C14H16BrN3O3.C13H11N5O3.C9H15BN2O2.CH3F.CH4.ClH.H2O/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42;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;1-17(2,3)25-14(23)9-22-13-5-4-10(11-7-19-20-8-11)6-12(13)15(21-22)16(18)24;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;14-13(21)12-9-3-7(8-4-15-16-5-8)1-2-10(9)18(17-12)6-11(19)20;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2;;;/h1-10,12-13,18,25H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43);1-7,10,15,21H,8-9H2,(H,22,23);4-8H,9H2,1-3H3,(H2,18,24)(H,19,20);4-6H,7H2,1-3H3,(H2,16,20);1-5H,6H2,(H2,14,21)(H,15,16)(H,19,20);5-6H,1-4H3,(H,11,12);1H3;1H4;1H;1H2/t18-,25+;10-,15+;;;;;;;;/m11......../s1/i/hD.
What are the key properties of CID 160718287?
CID 160718287 has a molecular weight of 2221.23 g/mol, XLogP of 14.59, 22 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160718287 is sourced from PubChem (CID 160718287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).