CID 167589263

C67H63BCl3N7NaO5 — CID 167589263

IUPAC—
SMILESC.O=Cc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[C-]#[N+]c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[H-].[Na+]
InChIInChI=1S/C22H18ClN3O.C22H21ClN2O2.C22H19ClN2O2.CH4.B.Na.H/c1-24-20-14-17(16-6-3-2-4-7-16)9-10-21(20)26-13-11-18(15-26)27-22-19(23)8-5-12-25-22;2*23-20-7-4-11-24-22(20)27-19-10-12-25(14-19)21-9-8-17(13-18(21)15-26)16-5-2-1-3-6-16;;;;/h2-10,12,14,18H,11,13,15H2;1-9,11,13,19,26H,10,12,14-15H2;1-9,11,13,15,19H,10,12,14H2;1H4;;;/q;;;;;+1;-1/t18-;2*19-;;;;/m000..../s1
InChIKeyLHQDZKGQRWURIG-RIOPWOBZSA-N
MW1186.45 g/mol
LogP12.41
Rot. Bonds14

About CID 167589263

CID 167589263 (PubChem CID 167589263) has the molecular formula C67H63BCl3N7NaO5 and a molecular weight of 1186.45 g/mol.

Molecular Properties

Compound NameCID 167589263
PubChem CID167589263
Molecular FormulaC67H63BCl3N7NaO5
Molecular Weight1186.45 g/mol
Exact Mass1184.39
IUPAC Name—
SMILESC.O=Cc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[C-]#[N+]c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[H-].[Na+]
InChIInChI=1S/C22H18ClN3O.C22H21ClN2O2.C22H19ClN2O2.CH4.B.Na.H/c1-24-20-14-17(16-6-3-2-4-7-16)9-10-21(20)26-13-11-18(15-26)27-22-19(23)8-5-12-25-22;2*23-20-7-4-11-24-22(20)27-19-10-12-25(14-19)21-9-8-17(13-18(21)15-26)16-5-2-1-3-6-16;;;;/h2-10,12,14,18H,11,13,15H2;1-9,11,13,19,26H,10,12,14-15H2;1-9,11,13,15,19H,10,12,14H2;1H4;;;/q;;;;;+1;-1/t18-;2*19-;;;;/m000..../s1
InChIKeyLHQDZKGQRWURIG-RIOPWOBZSA-N
XLogP12.41
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.45
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167589263?
The IUPAC name of CID 167589263 (CID 167589263) is not available.
What is the SMILES notation for CID 167589263?
The canonical SMILES for CID 167589263 is C.O=Cc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.OCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[C-]#[N+]c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[H-].[Na+].
What is the InChIKey of CID 167589263?
The InChIKey is LHQDZKGQRWURIG-RIOPWOBZSA-N. The full InChI is InChI=1S/C22H18ClN3O.C22H21ClN2O2.C22H19ClN2O2.CH4.B.Na.H/c1-24-20-14-17(16-6-3-2-4-7-16)9-10-21(20)26-13-11-18(15-26)27-22-19(23)8-5-12-25-22;2*23-20-7-4-11-24-22(20)27-19-10-12-25(14-19)21-9-8-17(13-18(21)15-26)16-5-2-1-3-6-16;;;;/h2-10,12,14,18H,11,13,15H2;1-9,11,13,19,26H,10,12,14-15H2;1-9,11,13,15,19H,10,12,14H2;1H4;;;/q;;;;;+1;-1/t18-;2*19-;;;;/m000..../s1.
What are the key properties of CID 167589263?
CID 167589263 has a molecular weight of 1186.45 g/mol, XLogP of 12.41, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167589263 is sourced from PubChem (CID 167589263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).