CID 87865734

C40H40Cl2SiTi-4 — CID 87865734

IUPAC—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C21H17.C17H15.2CH3.2ClH.Si.Ti/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h3-14H,2H2,1H3;3-12H,2H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRUNAYLBBGAPOCG-UHFFFAOYSA-N
MW667.62 g/mol
LogP12.09
Rot. Bonds4

About CID 87865734

CID 87865734 (PubChem CID 87865734) has the molecular formula C40H40Cl2SiTi-4 and a molecular weight of 667.62 g/mol.

Molecular Properties

Compound NameCID 87865734
PubChem CID87865734
Molecular FormulaC40H40Cl2SiTi-4
Molecular Weight667.62 g/mol
Exact Mass666.18
IUPAC Name—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/C21H17.C17H15.2CH3.2ClH.Si.Ti/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h3-14H,2H2,1H3;3-12H,2H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRUNAYLBBGAPOCG-UHFFFAOYSA-N
XLogP12.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 512.09
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 87865734 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 87823190
CID 87823190
CID 173314100
CID 173314100
CID 87865771
CID 87865771
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173313790
CID 173313790
carbanide;bis(2-ethyl-4-phenyl-1H-inden-1-ide);hafnium;propane
CID 173162657
CID 87522045
CID 87522045
CID 173314388
CID 173314388
dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
CID 87865793

Frequently Asked Questions

What is the IUPAC name of CID 87865734?
The IUPAC name of CID 87865734 (CID 87865734) is not available.
What is the SMILES notation for CID 87865734?
The canonical SMILES for CID 87865734 is CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].
What is the InChIKey of CID 87865734?
The InChIKey is RUNAYLBBGAPOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17.C17H15.2CH3.2ClH.Si.Ti/c1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h3-14H,2H2,1H3;3-12H,2H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87865734?
CID 87865734 has a molecular weight of 667.62 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87865734 is sourced from PubChem (CID 87865734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).