CID 173083287

C25H45Cl2NOSiTi- — CID 173083287

IUPAC—
SMILESCC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CC1=CC(N(C)C)=[C-]C1C.C[SiH]C.Cl.Cl.[Ti]
InChIInChI=1S/C14H22O.C9H14N.C2H7Si.2ClH.Ti/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-7-5-9(10(3)4)6-8(7)2;1-3-2;;;/h7-9,15H,1-6H3;5,8H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;
InChIKeyOIPFXLYZQGHLQH-UHFFFAOYSA-N
MW522.50 g/mol
LogP7.18
Rot. Bonds1

About CID 173083287

CID 173083287 (PubChem CID 173083287) has the molecular formula C25H45Cl2NOSiTi- and a molecular weight of 522.50 g/mol.

Molecular Properties

Compound NameCID 173083287
PubChem CID173083287
Molecular FormulaC25H45Cl2NOSiTi-
Molecular Weight522.50 g/mol
Exact Mass521.21
IUPAC Name—
SMILESCC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CC1=CC(N(C)C)=[C-]C1C.C[SiH]C.Cl.Cl.[Ti]
InChIInChI=1S/C14H22O.C9H14N.C2H7Si.2ClH.Ti/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-7-5-9(10(3)4)6-8(7)2;1-3-2;;;/h7-9,15H,1-6H3;5,8H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;
InChIKeyOIPFXLYZQGHLQH-UHFFFAOYSA-N
XLogP7.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 173083287 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 173083287?
The IUPAC name of CID 173083287 (CID 173083287) is not available.
What is the SMILES notation for CID 173083287?
The canonical SMILES for CID 173083287 is CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.CC1=CC(N(C)C)=[C-]C1C.C[SiH]C.Cl.Cl.[Ti].
What is the InChIKey of CID 173083287?
The InChIKey is OIPFXLYZQGHLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C9H14N.C2H7Si.2ClH.Ti/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-7-5-9(10(3)4)6-8(7)2;1-3-2;;;/h7-9,15H,1-6H3;5,8H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;.
What are the key properties of CID 173083287?
CID 173083287 has a molecular weight of 522.50 g/mol, XLogP of 7.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173083287 is sourced from PubChem (CID 173083287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).