CID 160802568

C39H75GdN3O2Si4- — CID 160802568

IUPAC—
SMILESC1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.C[SiH](C)[N-][SiH](C)C.C[Si](C)N[SiH](C)C.[Gd]
InChIInChI=1S/C27H39NO.2C4H14NSi2.C4H8O.Gd/c1-17(2)21-12-11-13-22(18(3)4)24(21)28-16-19-14-20(26(5,6)7)15-23(25(19)29)27(8,9)10;2*1-6(2)5-7(3)4;1-2-4-5-3-1;/h11-18,29H,1-10H3;6-7H,1-4H3;5-6H,1-4H3;1-4H2;/q;-1;;;/b28-16+;;;;
InChIKeyDXQCVVVWNKUTNH-SNAZUDHHSA-N
MW887.64 g/mol
LogP10.92
Rot. Bonds8

About CID 160802568

CID 160802568 (PubChem CID 160802568) has the molecular formula C39H75GdN3O2Si4- and a molecular weight of 887.64 g/mol.

Molecular Properties

Compound NameCID 160802568
PubChem CID160802568
Molecular FormulaC39H75GdN3O2Si4-
Molecular Weight887.64 g/mol
Exact Mass887.42
IUPAC Name—
SMILESC1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.C[SiH](C)[N-][SiH](C)C.C[Si](C)N[SiH](C)C.[Gd]
InChIInChI=1S/C27H39NO.2C4H14NSi2.C4H8O.Gd/c1-17(2)21-12-11-13-22(18(3)4)24(21)28-16-19-14-20(26(5,6)7)15-23(25(19)29)27(8,9)10;2*1-6(2)5-7(3)4;1-2-4-5-3-1;/h11-18,29H,1-10H3;6-7H,1-4H3;5-6H,1-4H3;1-4H2;/q;-1;;;/b28-16+;;;;
InChIKeyDXQCVVVWNKUTNH-SNAZUDHHSA-N
XLogP10.92
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.64
LogP ≤ 510.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160802568?
The IUPAC name of CID 160802568 (CID 160802568) is not available.
What is the SMILES notation for CID 160802568?
The canonical SMILES for CID 160802568 is C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.C[SiH](C)[N-][SiH](C)C.C[Si](C)N[SiH](C)C.[Gd].
What is the InChIKey of CID 160802568?
The InChIKey is DXQCVVVWNKUTNH-SNAZUDHHSA-N. The full InChI is InChI=1S/C27H39NO.2C4H14NSi2.C4H8O.Gd/c1-17(2)21-12-11-13-22(18(3)4)24(21)28-16-19-14-20(26(5,6)7)15-23(25(19)29)27(8,9)10;2*1-6(2)5-7(3)4;1-2-4-5-3-1;/h11-18,29H,1-10H3;6-7H,1-4H3;5-6H,1-4H3;1-4H2;/q;-1;;;/b28-16+;;;;.
What are the key properties of CID 160802568?
CID 160802568 has a molecular weight of 887.64 g/mol, XLogP of 10.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160802568 is sourced from PubChem (CID 160802568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).