CID 167631723

C96H85BCl4F4N8NaO12 — CID 167631723

IUPAC—
SMILESCO/C=C\c1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C25H22ClFN2O3.C24H24ClFN2O3.C24H20ClFN2O3.C23H18ClFN2O3.B.Na.H/c1-31-14-11-18-15-19(24(30)17-4-7-20(27)8-5-17)6-9-23(18)29-13-10-21(16-29)32-25-22(26)3-2-12-28-25;2*25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16;24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15;;;/h2-9,11-12,14-15,21H,10,13,16H2,1H3;1-8,11,14,20,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2;1-8,10,12,14,19H,9,11,13H2;;;/q;;;;;+1;-1/b14-11-;;;;;;/t21-;20-,23?;20-;19-;;;/m0000.../s1
InChIKeyCGWLDMHNBMERDS-WLLIOREUSA-N
MW1794.39 g/mol
LogP15.34
Rot. Bonds27

About CID 167631723

CID 167631723 (PubChem CID 167631723) has the molecular formula C96H85BCl4F4N8NaO12 and a molecular weight of 1794.39 g/mol.

Molecular Properties

Compound NameCID 167631723
PubChem CID167631723
Molecular FormulaC96H85BCl4F4N8NaO12
Molecular Weight1794.39 g/mol
Exact Mass1791.50
IUPAC Name—
SMILESCO/C=C\c1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C25H22ClFN2O3.C24H24ClFN2O3.C24H20ClFN2O3.C23H18ClFN2O3.B.Na.H/c1-31-14-11-18-15-19(24(30)17-4-7-20(27)8-5-17)6-9-23(18)29-13-10-21(16-29)32-25-22(26)3-2-12-28-25;2*25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16;24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15;;;/h2-9,11-12,14-15,21H,10,13,16H2,1H3;1-8,11,14,20,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2;1-8,10,12,14,19H,9,11,13H2;;;/q;;;;;+1;-1/b14-11-;;;;;;/t21-;20-,23?;20-;19-;;;/m0000.../s1
InChIKeyCGWLDMHNBMERDS-WLLIOREUSA-N
XLogP15.34
TPSA236.48 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.39
LogP ≤ 515.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167631723?
The IUPAC name of CID 167631723 (CID 167631723) is not available.
What is the SMILES notation for CID 167631723?
The canonical SMILES for CID 167631723 is CO/C=C\c1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1cc(C(O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167631723?
The InChIKey is CGWLDMHNBMERDS-WLLIOREUSA-N. The full InChI is InChI=1S/C25H22ClFN2O3.C24H24ClFN2O3.C24H20ClFN2O3.C23H18ClFN2O3.B.Na.H/c1-31-14-11-18-15-19(24(30)17-4-7-20(27)8-5-17)6-9-23(18)29-13-10-21(16-29)32-25-22(26)3-2-12-28-25;2*25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16;24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15;;;/h2-9,11-12,14-15,21H,10,13,16H2,1H3;1-8,11,14,20,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2;1-8,10,12,14,19H,9,11,13H2;;;/q;;;;;+1;-1/b14-11-;;;;;;/t21-;20-,23?;20-;19-;;;/m0000.../s1.
What are the key properties of CID 167631723?
CID 167631723 has a molecular weight of 1794.39 g/mol, XLogP of 15.34, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167631723 is sourced from PubChem (CID 167631723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).