CID 158047384

C38H49Br2F6N7O2Si — CID 158047384

IUPAC—
SMILESC[Si](C)(C)C(F)(F)F.O=Cc1ccc(N2CCN(c3ccc(Br)cc3)CC2)nc1.OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)nc1)C(F)(F)F.[2H]C.[2H]N
InChIInChI=1S/C17H17BrF3N3O.C16H16BrN3O.C4H9F3Si.CH4.H3N/c18-13-2-4-14(5-3-13)23-7-9-24(10-8-23)15-6-1-12(11-22-15)16(25)17(19,20)21;17-14-2-4-15(5-3-14)19-7-9-20(10-8-19)16-6-1-13(12-21)11-18-16;1-8(2,3)4(5,6)7;;/h1-6,11,16,25H,7-10H2;1-6,11-12H,7-10H2;1-3H3;1H4;1H3/i;;;1D;/hD
InChIKeyFJBQDTYYIOSJAD-CZSVKWMDSA-N
MW939.75 g/mol
LogP9.97
Rot. Bonds6

About CID 158047384

CID 158047384 (PubChem CID 158047384) has the molecular formula C38H49Br2F6N7O2Si and a molecular weight of 939.75 g/mol.

Molecular Properties

Compound NameCID 158047384
PubChem CID158047384
Molecular FormulaC38H49Br2F6N7O2Si
Molecular Weight939.75 g/mol
Exact Mass937.21
IUPAC Name—
SMILESC[Si](C)(C)C(F)(F)F.O=Cc1ccc(N2CCN(c3ccc(Br)cc3)CC2)nc1.OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)nc1)C(F)(F)F.[2H]C.[2H]N
InChIInChI=1S/C17H17BrF3N3O.C16H16BrN3O.C4H9F3Si.CH4.H3N/c18-13-2-4-14(5-3-13)23-7-9-24(10-8-23)15-6-1-12(11-22-15)16(25)17(19,20)21;17-14-2-4-15(5-3-14)19-7-9-20(10-8-19)16-6-1-13(12-21)11-18-16;1-8(2,3)4(5,6)7;;/h1-6,11,16,25H,7-10H2;1-6,11-12H,7-10H2;1-3H3;1H4;1H3/i;;;1D;/hD
InChIKeyFJBQDTYYIOSJAD-CZSVKWMDSA-N
XLogP9.97
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.75
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158047384?
The IUPAC name of CID 158047384 (CID 158047384) is not available.
What is the SMILES notation for CID 158047384?
The canonical SMILES for CID 158047384 is C[Si](C)(C)C(F)(F)F.O=Cc1ccc(N2CCN(c3ccc(Br)cc3)CC2)nc1.OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)nc1)C(F)(F)F.[2H]C.[2H]N.
What is the InChIKey of CID 158047384?
The InChIKey is FJBQDTYYIOSJAD-CZSVKWMDSA-N. The full InChI is InChI=1S/C17H17BrF3N3O.C16H16BrN3O.C4H9F3Si.CH4.H3N/c18-13-2-4-14(5-3-13)23-7-9-24(10-8-23)15-6-1-12(11-22-15)16(25)17(19,20)21;17-14-2-4-15(5-3-14)19-7-9-20(10-8-19)16-6-1-13(12-21)11-18-16;1-8(2,3)4(5,6)7;;/h1-6,11,16,25H,7-10H2;1-6,11-12H,7-10H2;1-3H3;1H4;1H3/i;;;1D;/hD.
What are the key properties of CID 158047384?
CID 158047384 has a molecular weight of 939.75 g/mol, XLogP of 9.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158047384 is sourced from PubChem (CID 158047384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).