CID 167541757

C46H41BCl2F2N4NaO6 — CID 167541757

IUPAC—
SMILESO=Cc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2F)C1.OCc1cc(C(O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2F)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClFN2O3.C23H18ClFN2O3.B.Na.H/c2*24-19-5-2-1-4-18(19)22(29)15-7-8-21(16(12-15)14-28)27-11-9-17(13-27)30-23-20(25)6-3-10-26-23;;;/h1-8,10,12,17,22,28-29H,9,11,13-14H2;1-8,10,12,14,17H,9,11,13H2;;;/q;;;+1;-1/t17-,22?;17-;;;/m00.../s1
InChIKeyRPTVCMSCLOQVCC-PYRMEIFESA-N
MW888.56 g/mol
LogP5.42
Rot. Bonds12

About CID 167541757

CID 167541757 (PubChem CID 167541757) has the molecular formula C46H41BCl2F2N4NaO6 and a molecular weight of 888.56 g/mol.

Molecular Properties

Compound NameCID 167541757
PubChem CID167541757
Molecular FormulaC46H41BCl2F2N4NaO6
Molecular Weight888.56 g/mol
Exact Mass887.24
IUPAC Name—
SMILESO=Cc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2F)C1.OCc1cc(C(O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2F)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClFN2O3.C23H18ClFN2O3.B.Na.H/c2*24-19-5-2-1-4-18(19)22(29)15-7-8-21(16(12-15)14-28)27-11-9-17(13-27)30-23-20(25)6-3-10-26-23;;;/h1-8,10,12,17,22,28-29H,9,11,13-14H2;1-8,10,12,14,17H,9,11,13H2;;;/q;;;+1;-1/t17-,22?;17-;;;/m00.../s1
InChIKeyRPTVCMSCLOQVCC-PYRMEIFESA-N
XLogP5.42
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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 167541757?
The IUPAC name of CID 167541757 (CID 167541757) is not available.
What is the SMILES notation for CID 167541757?
The canonical SMILES for CID 167541757 is O=Cc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2F)C1.OCc1cc(C(O)c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2F)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167541757?
The InChIKey is RPTVCMSCLOQVCC-PYRMEIFESA-N. The full InChI is InChI=1S/C23H22ClFN2O3.C23H18ClFN2O3.B.Na.H/c2*24-19-5-2-1-4-18(19)22(29)15-7-8-21(16(12-15)14-28)27-11-9-17(13-27)30-23-20(25)6-3-10-26-23;;;/h1-8,10,12,17,22,28-29H,9,11,13-14H2;1-8,10,12,14,17H,9,11,13H2;;;/q;;;+1;-1/t17-,22?;17-;;;/m00.../s1.
What are the key properties of CID 167541757?
CID 167541757 has a molecular weight of 888.56 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167541757 is sourced from PubChem (CID 167541757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).