CID 157471191

C65H58B2BrCl3F5N5O9U — CID 157471191

IUPAC—
SMILESCOc1ccc(CBr)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCN1.OB(O)c1ccc(F)nc1.[2H][B].[U]
InChIInChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C14H11BrClFO.C5H5BFNO2.C4H7NO2.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;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;1-18-12-6-5-10(8-15)14(17)13(12)9-3-2-4-11(16)7-9;7-5-2-1-4(3-8-5)6(9)10;6-4(7)3-1-2-5-3;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;2-7H,8H2,1H3;1-3,9-10H;3,5H,1-2H2,(H,6,7);1H;/i;;;;;1D;
InChIKeySZZQZNNUGOBSJF-OGKIIUBNSA-N
MW1595.12 g/mol
LogP12.82
Rot. Bonds15

About CID 157471191

CID 157471191 (PubChem CID 157471191) has the molecular formula C65H58B2BrCl3F5N5O9U and a molecular weight of 1595.12 g/mol.

Molecular Properties

Compound NameCID 157471191
PubChem CID157471191
Molecular FormulaC65H58B2BrCl3F5N5O9U
Molecular Weight1595.12 g/mol
Exact Mass1592.32
IUPAC Name—
SMILESCOc1ccc(CBr)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCN1.OB(O)c1ccc(F)nc1.[2H][B].[U]
InChIInChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C14H11BrClFO.C5H5BFNO2.C4H7NO2.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;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;1-18-12-6-5-10(8-15)14(17)13(12)9-3-2-4-11(16)7-9;7-5-2-1-4(3-8-5)6(9)10;6-4(7)3-1-2-5-3;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;2-7H,8H2,1H3;1-3,9-10H;3,5H,1-2H2,(H,6,7);1H;/i;;;;;1D;
InChIKeySZZQZNNUGOBSJF-OGKIIUBNSA-N
XLogP12.82
TPSA196.69 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.12
LogP ≤ 512.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 157471191?
The IUPAC name of CID 157471191 (CID 157471191) is not available.
What is the SMILES notation for CID 157471191?
The canonical SMILES for CID 157471191 is COc1ccc(CBr)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCN1.OB(O)c1ccc(F)nc1.[2H][B].[U].
What is the InChIKey of CID 157471191?
The InChIKey is SZZQZNNUGOBSJF-OGKIIUBNSA-N. The full InChI is InChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C14H11BrClFO.C5H5BFNO2.C4H7NO2.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;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;1-18-12-6-5-10(8-15)14(17)13(12)9-3-2-4-11(16)7-9;7-5-2-1-4(3-8-5)6(9)10;6-4(7)3-1-2-5-3;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;2-7H,8H2,1H3;1-3,9-10H;3,5H,1-2H2,(H,6,7);1H;/i;;;;;1D;.
What are the key properties of CID 157471191?
CID 157471191 has a molecular weight of 1595.12 g/mol, XLogP of 12.82, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157471191 is sourced from PubChem (CID 157471191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).