CID 169234226

C43H58BCl2F2N5O3 — CID 169234226

IUPAC—
SMILESCC.CCC/N=C/c1cc(C)cc(OC)c1N.NC=O.[B]C(CC)/C(F)=C\C=C/C(=C)C(CNC=O)c1cc(C(C)CC)c(C)c(-c2ccc(F)c(Cl)c2Cl)n1
InChIInChI=1S/C28H31BCl2F2N2O.C12H18N2O.C2H6.CH3NO/c1-6-16(3)20-13-25(35-28(18(20)5)19-11-12-24(33)27(31)26(19)30)21(14-34-15-36)17(4)9-8-10-23(32)22(29)7-2;1-4-5-14-8-10-6-9(2)7-11(15-3)12(10)13;1-2;2-1-3/h8-13,15-16,21-22H,4,6-7,14H2,1-3,5H3,(H,34,36);6-8H,4-5,13H2,1-3H3;1-2H3;1H,(H2,2,3)/b9-8-,23-10+;14-8+;;
InChIKeyOEJXEGLDTDISCL-VWNZOKFCSA-N
MW812.68 g/mol
LogP10.72
Rot. Bonds16

About CID 169234226

CID 169234226 (PubChem CID 169234226) has the molecular formula C43H58BCl2F2N5O3 and a molecular weight of 812.68 g/mol.

Molecular Properties

Compound NameCID 169234226
PubChem CID169234226
Molecular FormulaC43H58BCl2F2N5O3
Molecular Weight812.68 g/mol
Exact Mass811.40
IUPAC Name—
SMILESCC.CCC/N=C/c1cc(C)cc(OC)c1N.NC=O.[B]C(CC)/C(F)=C\C=C/C(=C)C(CNC=O)c1cc(C(C)CC)c(C)c(-c2ccc(F)c(Cl)c2Cl)n1
InChIInChI=1S/C28H31BCl2F2N2O.C12H18N2O.C2H6.CH3NO/c1-6-16(3)20-13-25(35-28(18(20)5)19-11-12-24(33)27(31)26(19)30)21(14-34-15-36)17(4)9-8-10-23(32)22(29)7-2;1-4-5-14-8-10-6-9(2)7-11(15-3)12(10)13;1-2;2-1-3/h8-13,15-16,21-22H,4,6-7,14H2,1-3,5H3,(H,34,36);6-8H,4-5,13H2,1-3H3;1-2H3;1H,(H2,2,3)/b9-8-,23-10+;14-8+;;
InChIKeyOEJXEGLDTDISCL-VWNZOKFCSA-N
XLogP10.72
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.68
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169234226?
The IUPAC name of CID 169234226 (CID 169234226) is not available.
What is the SMILES notation for CID 169234226?
The canonical SMILES for CID 169234226 is CC.CCC/N=C/c1cc(C)cc(OC)c1N.NC=O.[B]C(CC)/C(F)=C\C=C/C(=C)C(CNC=O)c1cc(C(C)CC)c(C)c(-c2ccc(F)c(Cl)c2Cl)n1.
What is the InChIKey of CID 169234226?
The InChIKey is OEJXEGLDTDISCL-VWNZOKFCSA-N. The full InChI is InChI=1S/C28H31BCl2F2N2O.C12H18N2O.C2H6.CH3NO/c1-6-16(3)20-13-25(35-28(18(20)5)19-11-12-24(33)27(31)26(19)30)21(14-34-15-36)17(4)9-8-10-23(32)22(29)7-2;1-4-5-14-8-10-6-9(2)7-11(15-3)12(10)13;1-2;2-1-3/h8-13,15-16,21-22H,4,6-7,14H2,1-3,5H3,(H,34,36);6-8H,4-5,13H2,1-3H3;1-2H3;1H,(H2,2,3)/b9-8-,23-10+;14-8+;;.
What are the key properties of CID 169234226?
CID 169234226 has a molecular weight of 812.68 g/mol, XLogP of 10.72, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169234226 is sourced from PubChem (CID 169234226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).