CID 140645408

C29H36SiZr-4 — CID 140645408

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc(C)c(C)c(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H17.C9H13.2CH3.Si.Zr/c1-12-10-13(2)14(3)18(11-12)17-9-8-15-6-4-5-7-16(15)17;1-6-5-7(2)9(4)8(6)3;;;;/h4-11H,1-3H3;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyUNCGOLDMFPBIEI-UHFFFAOYSA-N
MW503.92 g/mol
LogP8.39
Rot. Bonds1

About CID 140645408

CID 140645408 (PubChem CID 140645408) has the molecular formula C29H36SiZr-4 and a molecular weight of 503.92 g/mol.

Molecular Properties

Compound NameCID 140645408
PubChem CID140645408
Molecular FormulaC29H36SiZr-4
Molecular Weight503.92 g/mol
Exact Mass502.17
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc(C)c(C)c(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H17.C9H13.2CH3.Si.Zr/c1-12-10-13(2)14(3)18(11-12)17-9-8-15-6-4-5-7-16(15)17;1-6-5-7(2)9(4)8(6)3;;;;/h4-11H,1-3H3;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyUNCGOLDMFPBIEI-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 140645408 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 140645408?
The IUPAC name of CID 140645408 (CID 140645408) is not available.
What is the SMILES notation for CID 140645408?
The canonical SMILES for CID 140645408 is CC1=[C-]C(C)C(C)=C1C.Cc1cc(C)c(C)c(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140645408?
The InChIKey is UNCGOLDMFPBIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17.C9H13.2CH3.Si.Zr/c1-12-10-13(2)14(3)18(11-12)17-9-8-15-6-4-5-7-16(15)17;1-6-5-7(2)9(4)8(6)3;;;;/h4-11H,1-3H3;6H,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645408?
CID 140645408 has a molecular weight of 503.92 g/mol, XLogP of 8.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645408 is sourced from PubChem (CID 140645408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).