CID 158563104

C32H55B2BrF2NO6 — CID 158563104

IUPAC—
SMILESC.C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Oc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BFO3.C6H12BO2.C6H4BrFO.C6H15N.2CH4/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;1-5(2)6(3,4)9-7-8-5;7-5-2-1-4(9)3-6(5)8;1-4-7(5-2)6-3;;/h5-7,15H,1-4H3;1-4H3;1-3,9H;4-6H2,1-3H3;2*1H4
InChIKeyFYHGHKMVJQZZKI-UHFFFAOYSA-N
MW689.32 g/mol
LogP7.87
Rot. Bonds4

About CID 158563104

CID 158563104 (PubChem CID 158563104) has the molecular formula C32H55B2BrF2NO6 and a molecular weight of 689.32 g/mol.

Molecular Properties

Compound NameCID 158563104
PubChem CID158563104
Molecular FormulaC32H55B2BrF2NO6
Molecular Weight689.32 g/mol
Exact Mass688.34
IUPAC Name—
SMILESC.C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Oc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BFO3.C6H12BO2.C6H4BrFO.C6H15N.2CH4/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;1-5(2)6(3,4)9-7-8-5;7-5-2-1-4(9)3-6(5)8;1-4-7(5-2)6-3;;/h5-7,15H,1-4H3;1-4H3;1-3,9H;4-6H2,1-3H3;2*1H4
InChIKeyFYHGHKMVJQZZKI-UHFFFAOYSA-N
XLogP7.87
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.32
LogP ≤ 57.87
H-Bond Donors ≤ 52
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 158563104?
The IUPAC name of CID 158563104 (CID 158563104) is not available.
What is the SMILES notation for CID 158563104?
The canonical SMILES for CID 158563104 is C.C.CC1(C)OB(c2ccc(O)cc2F)OC1(C)C.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Oc1ccc(Br)c(F)c1.
What is the InChIKey of CID 158563104?
The InChIKey is FYHGHKMVJQZZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFO3.C6H12BO2.C6H4BrFO.C6H15N.2CH4/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;1-5(2)6(3,4)9-7-8-5;7-5-2-1-4(9)3-6(5)8;1-4-7(5-2)6-3;;/h5-7,15H,1-4H3;1-4H3;1-3,9H;4-6H2,1-3H3;2*1H4.
What are the key properties of CID 158563104?
CID 158563104 has a molecular weight of 689.32 g/mol, XLogP of 7.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158563104 is sourced from PubChem (CID 158563104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).