CID 167535683

C48H47BCl2N4NaO6 — CID 167535683

IUPAC—
SMILESCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(C=O)c2)cc1.Cc1ccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)cc1.[B].[H-].[Na+]
InChIInChI=1S/C24H25ClN2O3.C24H21ClN2O3.B.Na.H/c2*1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24;;;/h2-9,11,13,20,23,28-29H,10,12,14-15H2,1H3;2-9,11,13,15,20H,10,12,14H2,1H3;;;/q;;;+1;-1/t20-,23?;20-;;;/m00.../s1
InChIKeyFPHXZMKBFDWCHP-APKOMSNZSA-N
MW880.63 g/mol
LogP5.76
Rot. Bonds12

About CID 167535683

CID 167535683 (PubChem CID 167535683) has the molecular formula C48H47BCl2N4NaO6 and a molecular weight of 880.63 g/mol.

Molecular Properties

Compound NameCID 167535683
PubChem CID167535683
Molecular FormulaC48H47BCl2N4NaO6
Molecular Weight880.63 g/mol
Exact Mass879.29
IUPAC Name—
SMILESCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(C=O)c2)cc1.Cc1ccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)cc1.[B].[H-].[Na+]
InChIInChI=1S/C24H25ClN2O3.C24H21ClN2O3.B.Na.H/c2*1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24;;;/h2-9,11,13,20,23,28-29H,10,12,14-15H2,1H3;2-9,11,13,15,20H,10,12,14H2,1H3;;;/q;;;+1;-1/t20-,23?;20-;;;/m00.../s1
InChIKeyFPHXZMKBFDWCHP-APKOMSNZSA-N
XLogP5.76
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.63
LogP ≤ 55.76
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 167535683?
The IUPAC name of CID 167535683 (CID 167535683) is not available.
What is the SMILES notation for CID 167535683?
The canonical SMILES for CID 167535683 is Cc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(C=O)c2)cc1.Cc1ccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)cc1.[B].[H-].[Na+].
What is the InChIKey of CID 167535683?
The InChIKey is FPHXZMKBFDWCHP-APKOMSNZSA-N. The full InChI is InChI=1S/C24H25ClN2O3.C24H21ClN2O3.B.Na.H/c2*1-16-4-6-17(7-5-16)23(29)18-8-9-22(19(13-18)15-28)27-12-10-20(14-27)30-24-21(25)3-2-11-26-24;;;/h2-9,11,13,20,23,28-29H,10,12,14-15H2,1H3;2-9,11,13,15,20H,10,12,14H2,1H3;;;/q;;;+1;-1/t20-,23?;20-;;;/m00.../s1.
What are the key properties of CID 167535683?
CID 167535683 has a molecular weight of 880.63 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167535683 is sourced from PubChem (CID 167535683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).