CID 158065833

C65H47BF13N10O8 — CID 158065833

IUPAC—
SMILESC.F.N#Cc1ccc(O[B]O)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.Oc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[H][2H]
InChIInChI=1S/C22H14F4N6O2.C21H12F4N2O2.C14H9F4NO2.C7H5BNO2.CH4.FH.H2/c23-15-3-7-18(19(24)9-15)21(33,12-32-13-29-30-31-32)22(25,26)20-8-6-17(11-28-20)34-16-4-1-14(10-27)2-5-16;22-14-3-7-17(18(23)9-14)20(12-28-20)21(24,25)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15;15-8-1-3-10(11(16)5-8)13(7-21-13)14(17,18)12-4-2-9(20)6-19-12;9-5-6-1-3-7(4-2-6)11-8-10;;;/h1-9,11,13,33H,12H2;1-9,11H,12H2;1-6,20H,7H2;1-4,10H;1H4;2*1H/i;;;;;;1+1
InChIKeyFYOFRSHADFPQHO-KTTJZPQESA-N
MW1354.95 g/mol
LogP13.31
Rot. Bonds17

About CID 158065833

CID 158065833 (PubChem CID 158065833) has the molecular formula C65H47BF13N10O8 and a molecular weight of 1354.95 g/mol.

Molecular Properties

Compound NameCID 158065833
PubChem CID158065833
Molecular FormulaC65H47BF13N10O8
Molecular Weight1354.95 g/mol
Exact Mass1354.35
IUPAC Name—
SMILESC.F.N#Cc1ccc(O[B]O)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.Oc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[H][2H]
InChIInChI=1S/C22H14F4N6O2.C21H12F4N2O2.C14H9F4NO2.C7H5BNO2.CH4.FH.H2/c23-15-3-7-18(19(24)9-15)21(33,12-32-13-29-30-31-32)22(25,26)20-8-6-17(11-28-20)34-16-4-1-14(10-27)2-5-16;22-14-3-7-17(18(23)9-14)20(12-28-20)21(24,25)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15;15-8-1-3-10(11(16)5-8)13(7-21-13)14(17,18)12-4-2-9(20)6-19-12;9-5-6-1-3-7(4-2-6)11-8-10;;;/h1-9,11,13,33H,12H2;1-9,11H,12H2;1-6,20H,7H2;1-4,10H;1H4;2*1H/i;;;;;;1+1
InChIKeyFYOFRSHADFPQHO-KTTJZPQESA-N
XLogP13.31
TPSA267.08 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.95
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158065833?
The IUPAC name of CID 158065833 (CID 158065833) is not available.
What is the SMILES notation for CID 158065833?
The canonical SMILES for CID 158065833 is C.F.N#Cc1ccc(O[B]O)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.Oc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[H][2H].
What is the InChIKey of CID 158065833?
The InChIKey is FYOFRSHADFPQHO-KTTJZPQESA-N. The full InChI is InChI=1S/C22H14F4N6O2.C21H12F4N2O2.C14H9F4NO2.C7H5BNO2.CH4.FH.H2/c23-15-3-7-18(19(24)9-15)21(33,12-32-13-29-30-31-32)22(25,26)20-8-6-17(11-28-20)34-16-4-1-14(10-27)2-5-16;22-14-3-7-17(18(23)9-14)20(12-28-20)21(24,25)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15;15-8-1-3-10(11(16)5-8)13(7-21-13)14(17,18)12-4-2-9(20)6-19-12;9-5-6-1-3-7(4-2-6)11-8-10;;;/h1-9,11,13,33H,12H2;1-9,11H,12H2;1-6,20H,7H2;1-4,10H;1H4;2*1H/i;;;;;;1+1.
What are the key properties of CID 158065833?
CID 158065833 has a molecular weight of 1354.95 g/mol, XLogP of 13.31, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158065833 is sourced from PubChem (CID 158065833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).