CID 87676975

C31H30Cl2SiZr — CID 87676975

IUPAC—
SMILESC1=CC(CCC[CH-]C2C(C3C=Cc4ccccc43)[Si]2Cc2ccccc2)c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H30Si.2ClH.Zr/c1-2-10-23(11-3-1)22-32-30(31(32)29-21-20-26-14-5-8-16-28(26)29)17-9-6-13-25-19-18-24-12-4-7-15-27(24)25;;;/h1-5,7-8,10-12,14-21,25,29-31H,6,9,13,22H2;2*1H;/q-1;;;+3/p-2
InChIKeyZZEHTNFMVVWUEF-UHFFFAOYSA-L
MW592.80 g/mol
LogP2.02
Rot. Bonds8

About CID 87676975

CID 87676975 (PubChem CID 87676975) has the molecular formula C31H30Cl2SiZr and a molecular weight of 592.80 g/mol.

Molecular Properties

Compound NameCID 87676975
PubChem CID87676975
Molecular FormulaC31H30Cl2SiZr
Molecular Weight592.80 g/mol
Exact Mass590.05
IUPAC Name—
SMILESC1=CC(CCC[CH-]C2C(C3C=Cc4ccccc43)[Si]2Cc2ccccc2)c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H30Si.2ClH.Zr/c1-2-10-23(11-3-1)22-32-30(31(32)29-21-20-26-14-5-8-16-28(26)29)17-9-6-13-25-19-18-24-12-4-7-15-27(24)25;;;/h1-5,7-8,10-12,14-21,25,29-31H,6,9,13,22H2;2*1H;/q-1;;;+3/p-2
InChIKeyZZEHTNFMVVWUEF-UHFFFAOYSA-L
XLogP2.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 87676975 with MolForge

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

Launch Full Analysis

Related Compounds

CID 87675065
CID 87675065
1-pentyl-1H-indene;zirconium(3+);dichloride
CID 87676911
1-butyl-1H-indene;zirconium
CID 175289141
1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
CID 162275229
CID 162143943
CID 162143943
3-(1H-inden-1-yl)propan-1-amine;hydrochloride
CID 141205215
1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)
CID 173133840
1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride
CID 87676970
1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene
CID 87934376
2-(1H-inden-1-yl)ethanol
CID 23288751
1H-inden-1-ylmethanol;zirconium(3+);trichloride
CID 160514692
dichloro-[2-(1H-inden-1-yl)ethyl]silane
CID 137328288

Frequently Asked Questions

What is the IUPAC name of CID 87676975?
The IUPAC name of CID 87676975 (CID 87676975) is not available.
What is the SMILES notation for CID 87676975?
The canonical SMILES for CID 87676975 is C1=CC(CCC[CH-]C2C(C3C=Cc4ccccc43)[Si]2Cc2ccccc2)c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87676975?
The InChIKey is ZZEHTNFMVVWUEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H30Si.2ClH.Zr/c1-2-10-23(11-3-1)22-32-30(31(32)29-21-20-26-14-5-8-16-28(26)29)17-9-6-13-25-19-18-24-12-4-7-15-27(24)25;;;/h1-5,7-8,10-12,14-21,25,29-31H,6,9,13,22H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87676975?
CID 87676975 has a molecular weight of 592.80 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87676975 is sourced from PubChem (CID 87676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).