CID 158748665

C49H59BCl2F6N4NaO5 — CID 158748665

IUPAC—
SMILESC.C.CO.O=C(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.OC(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.[B].[H-].[Na+]
InChIInChI=1S/C23H24ClF3N2O2.C23H22ClF3N2O2.CH4O.2CH4.B.Na.H/c2*24-17-5-8-21-19(10-17)20(11-28-21)22(30)13-29-9-1-2-15(12-29)14-31-18-6-3-16(4-7-18)23(25,26)27;1-2;;;;;/h3-8,10-11,15,22,28,30H,1-2,9,12-14H2;3-8,10-11,15,28H,1-2,9,12-14H2;2H,1H3;2*1H4;;;/q;;;;;;+1;-1
InChIKeyNPTRVFRYQQCCDI-UHFFFAOYSA-N
MW1002.73 g/mol
LogP9.09
Rot. Bonds12

About CID 158748665

CID 158748665 (PubChem CID 158748665) has the molecular formula C49H59BCl2F6N4NaO5 and a molecular weight of 1002.73 g/mol.

Molecular Properties

Compound NameCID 158748665
PubChem CID158748665
Molecular FormulaC49H59BCl2F6N4NaO5
Molecular Weight1002.73 g/mol
Exact Mass1001.38
IUPAC Name—
SMILESC.C.CO.O=C(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.OC(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.[B].[H-].[Na+]
InChIInChI=1S/C23H24ClF3N2O2.C23H22ClF3N2O2.CH4O.2CH4.B.Na.H/c2*24-17-5-8-21-19(10-17)20(11-28-21)22(30)13-29-9-1-2-15(12-29)14-31-18-6-3-16(4-7-18)23(25,26)27;1-2;;;;;/h3-8,10-11,15,22,28,30H,1-2,9,12-14H2;3-8,10-11,15,28H,1-2,9,12-14H2;2H,1H3;2*1H4;;;/q;;;;;;+1;-1
InChIKeyNPTRVFRYQQCCDI-UHFFFAOYSA-N
XLogP9.09
TPSA114.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.73
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158748665?
The IUPAC name of CID 158748665 (CID 158748665) is not available.
What is the SMILES notation for CID 158748665?
The canonical SMILES for CID 158748665 is C.C.CO.O=C(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.OC(CN1CCCC(COc2ccc(C(F)(F)F)cc2)C1)c1c[nH]c2ccc(Cl)cc12.[B].[H-].[Na+].
What is the InChIKey of CID 158748665?
The InChIKey is NPTRVFRYQQCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O2.C23H22ClF3N2O2.CH4O.2CH4.B.Na.H/c2*24-17-5-8-21-19(10-17)20(11-28-21)22(30)13-29-9-1-2-15(12-29)14-31-18-6-3-16(4-7-18)23(25,26)27;1-2;;;;;/h3-8,10-11,15,22,28,30H,1-2,9,12-14H2;3-8,10-11,15,28H,1-2,9,12-14H2;2H,1H3;2*1H4;;;/q;;;;;;+1;-1.
What are the key properties of CID 158748665?
CID 158748665 has a molecular weight of 1002.73 g/mol, XLogP of 9.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158748665 is sourced from PubChem (CID 158748665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).