CID 160908033

C42H52B2BrF4N5NaO2 — CID 160908033

IUPAC—
SMILESC.C.C.CC1(C)OB(c2cc(F)c3c(c2)CCN3)OC1(C)C.Fc1cc(Br)cc2c1NCC2.Fc1cccc2c1NCC2.Fc1cccc2cc[nH]c12.[B].[C-]#N.[Na+]
InChIInChI=1S/C14H19BFNO2.C8H7BrFN.C8H8FN.C8H6FN.CN.3CH4.B.Na/c1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10;9-6-3-5-1-2-11-8(5)7(10)4-6;2*9-7-3-1-2-6-4-5-10-8(6)7;1-2;;;;;/h7-8,17H,5-6H2,1-4H3;3-4,11H,1-2H2;1-3,10H,4-5H2;1-5,10H;;3*1H4;;/q;;;;-1;;;;;+1
InChIKeyFUEPMVAVDPIBKF-UHFFFAOYSA-N
MW859.42 g/mol
LogP7.38
Rot. Bonds1

About CID 160908033

CID 160908033 (PubChem CID 160908033) has the molecular formula C42H52B2BrF4N5NaO2 and a molecular weight of 859.42 g/mol.

Molecular Properties

Compound NameCID 160908033
PubChem CID160908033
Molecular FormulaC42H52B2BrF4N5NaO2
Molecular Weight859.42 g/mol
Exact Mass858.33
IUPAC Name—
SMILESC.C.C.CC1(C)OB(c2cc(F)c3c(c2)CCN3)OC1(C)C.Fc1cc(Br)cc2c1NCC2.Fc1cccc2c1NCC2.Fc1cccc2cc[nH]c12.[B].[C-]#N.[Na+]
InChIInChI=1S/C14H19BFNO2.C8H7BrFN.C8H8FN.C8H6FN.CN.3CH4.B.Na/c1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10;9-6-3-5-1-2-11-8(5)7(10)4-6;2*9-7-3-1-2-6-4-5-10-8(6)7;1-2;;;;;/h7-8,17H,5-6H2,1-4H3;3-4,11H,1-2H2;1-3,10H,4-5H2;1-5,10H;;3*1H4;;/q;;;;-1;;;;;+1
InChIKeyFUEPMVAVDPIBKF-UHFFFAOYSA-N
XLogP7.38
TPSA94.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.42
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 160908033?
The IUPAC name of CID 160908033 (CID 160908033) is not available.
What is the SMILES notation for CID 160908033?
The canonical SMILES for CID 160908033 is C.C.C.CC1(C)OB(c2cc(F)c3c(c2)CCN3)OC1(C)C.Fc1cc(Br)cc2c1NCC2.Fc1cccc2c1NCC2.Fc1cccc2cc[nH]c12.[B].[C-]#N.[Na+].
What is the InChIKey of CID 160908033?
The InChIKey is FUEPMVAVDPIBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BFNO2.C8H7BrFN.C8H8FN.C8H6FN.CN.3CH4.B.Na/c1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10;9-6-3-5-1-2-11-8(5)7(10)4-6;2*9-7-3-1-2-6-4-5-10-8(6)7;1-2;;;;;/h7-8,17H,5-6H2,1-4H3;3-4,11H,1-2H2;1-3,10H,4-5H2;1-5,10H;;3*1H4;;/q;;;;-1;;;;;+1.
What are the key properties of CID 160908033?
CID 160908033 has a molecular weight of 859.42 g/mol, XLogP of 7.38, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160908033 is sourced from PubChem (CID 160908033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).