CID 158104266

C98H110Cl4FI2N27O11 — CID 158104266

IUPAC—
SMILESCC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CF.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NCCN.[2H]O
InChIInChI=1S/C22H24ClN7O.C22H22ClN7O.C20H19ClN6O.C19H19ClIN5O.C12H13IO6.C2H8N2.CH3F.H2O/c2*1-15-13-16(4-5-18(15)23)28-9-11-29(12-10-28)19(31)14-30-22-17(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;3-1-2-4;1-2;/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;4-7H,1-3H3;1-4H2;1H3;1H2/i/hD
InChIKeyFPQIUMCLQOWHOZ-DYCDLGHISA-N
MW2257.76 g/mol
LogP11.95
Rot. Bonds17

About CID 158104266

CID 158104266 (PubChem CID 158104266) has the molecular formula C98H110Cl4FI2N27O11 and a molecular weight of 2257.76 g/mol.

Molecular Properties

Compound NameCID 158104266
PubChem CID158104266
Molecular FormulaC98H110Cl4FI2N27O11
Molecular Weight2257.76 g/mol
Exact Mass2254.58
IUPAC Name—
SMILESCC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CF.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NCCN.[2H]O
InChIInChI=1S/C22H24ClN7O.C22H22ClN7O.C20H19ClN6O.C19H19ClIN5O.C12H13IO6.C2H8N2.CH3F.H2O/c2*1-15-13-16(4-5-18(15)23)28-9-11-29(12-10-28)19(31)14-30-22-17(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;3-1-2-4;1-2;/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;4-7H,1-3H3;1-4H2;1H3;1H2/i/hD
InChIKeyFPQIUMCLQOWHOZ-DYCDLGHISA-N
XLogP11.95
TPSA456.34 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002257.76
LogP ≤ 511.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158104266?
The IUPAC name of CID 158104266 (CID 158104266) is not available.
What is the SMILES notation for CID 158104266?
The canonical SMILES for CID 158104266 is CC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CF.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C#N)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(C4=NCCN4)c4cccnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(I)c4cccnc43)CC2)ccc1Cl.NCCN.[2H]O.
What is the InChIKey of CID 158104266?
The InChIKey is FPQIUMCLQOWHOZ-DYCDLGHISA-N. The full InChI is InChI=1S/C22H24ClN7O.C22H22ClN7O.C20H19ClN6O.C19H19ClIN5O.C12H13IO6.C2H8N2.CH3F.H2O/c2*1-15-13-16(4-5-18(15)23)28-9-11-29(12-10-28)19(31)14-30-22-17(3-2-6-26-22)20(27-30)21-24-7-8-25-21;1-14-11-15(4-5-17(14)21)25-7-9-26(10-8-25)19(28)13-27-20-16(3-2-6-23-20)18(12-22)24-27;1-13-11-14(4-5-16(13)20)24-7-9-25(10-8-24)17(27)12-26-19-15(18(21)23-26)3-2-6-22-19;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;3-1-2-4;1-2;/h2-6,13H,7-12,14H2,1H3,(H,24,25);2-8,13H,9-12,14H2,1H3,(H,24,25);2-6,11H,7-10,13H2,1H3;2-6,11H,7-10,12H2,1H3;4-7H,1-3H3;1-4H2;1H3;1H2/i/hD.
What are the key properties of CID 158104266?
CID 158104266 has a molecular weight of 2257.76 g/mol, XLogP of 11.95, 17 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158104266 is sourced from PubChem (CID 158104266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).