CID 158434896

C47H47BCl2F3N3O4U — CID 158434896

IUPAC—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.OC1CCCC1.[2H][B].[U]
InChIInChI=1S/C23H22ClFN2O2.C19H14ClF2NO.C5H10O.BH.U/c1-29-20-7-6-17(23(25)22(20)16-3-2-4-18(24)12-16)11-15-5-8-21(26-13-15)27-10-9-19(28)14-27;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;6-5-3-1-2-4-5;;/h2-8,12-13,19,28H,9-11,14H2,1H3;2-8,10-11H,9H2,1H3;5-6H,1-4H2;1H;/i;;;1D;
InChIKeyLPMAIQAQLYDZGT-JLMMQWLNSA-N
MW1095.66 g/mol
LogP10.26
Rot. Bonds9

About CID 158434896

CID 158434896 (PubChem CID 158434896) has the molecular formula C47H47BCl2F3N3O4U and a molecular weight of 1095.66 g/mol.

Molecular Properties

Compound NameCID 158434896
PubChem CID158434896
Molecular FormulaC47H47BCl2F3N3O4U
Molecular Weight1095.66 g/mol
Exact Mass1094.36
IUPAC Name—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.OC1CCCC1.[2H][B].[U]
InChIInChI=1S/C23H22ClFN2O2.C19H14ClF2NO.C5H10O.BH.U/c1-29-20-7-6-17(23(25)22(20)16-3-2-4-18(24)12-16)11-15-5-8-21(26-13-15)27-10-9-19(28)14-27;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;6-5-3-1-2-4-5;;/h2-8,12-13,19,28H,9-11,14H2,1H3;2-8,10-11H,9H2,1H3;5-6H,1-4H2;1H;/i;;;1D;
InChIKeyLPMAIQAQLYDZGT-JLMMQWLNSA-N
XLogP10.26
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.66
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158434896?
The IUPAC name of CID 158434896 (CID 158434896) is not available.
What is the SMILES notation for CID 158434896?
The canonical SMILES for CID 158434896 is COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.OC1CCCC1.[2H][B].[U].
What is the InChIKey of CID 158434896?
The InChIKey is LPMAIQAQLYDZGT-JLMMQWLNSA-N. The full InChI is InChI=1S/C23H22ClFN2O2.C19H14ClF2NO.C5H10O.BH.U/c1-29-20-7-6-17(23(25)22(20)16-3-2-4-18(24)12-16)11-15-5-8-21(26-13-15)27-10-9-19(28)14-27;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;6-5-3-1-2-4-5;;/h2-8,12-13,19,28H,9-11,14H2,1H3;2-8,10-11H,9H2,1H3;5-6H,1-4H2;1H;/i;;;1D;.
What are the key properties of CID 158434896?
CID 158434896 has a molecular weight of 1095.66 g/mol, XLogP of 10.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158434896 is sourced from PubChem (CID 158434896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).