CID 87823190

C36H38Cl2SiTi-4 — CID 87823190

IUPAC—
SMILESCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/2C17H15.2CH3.2ClH.Si.Ti/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h2*3-12H,2H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQQZNQXVRMWKXOK-UHFFFAOYSA-N
MW617.56 g/mol
LogP10.94
Rot. Bonds4

About CID 87823190

CID 87823190 (PubChem CID 87823190) has the molecular formula C36H38Cl2SiTi-4 and a molecular weight of 617.56 g/mol.

Molecular Properties

Compound NameCID 87823190
PubChem CID87823190
Molecular FormulaC36H38Cl2SiTi-4
Molecular Weight617.56 g/mol
Exact Mass616.16
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti]
InChIInChI=1S/2C17H15.2CH3.2ClH.Si.Ti/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h2*3-12H,2H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQQZNQXVRMWKXOK-UHFFFAOYSA-N
XLogP10.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 510.94
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'}

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Related Compounds

CID 87865734
CID 87865734
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
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
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
CID 173162550
CID 173162550
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267
CID 87935572
CID 87935572
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
CID 87935613
CID 87935613

Frequently Asked Questions

What is the IUPAC name of CID 87823190?
The IUPAC name of CID 87823190 (CID 87823190) is not available.
What is the SMILES notation for CID 87823190?
The canonical SMILES for CID 87823190 is CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Ti].
What is the InChIKey of CID 87823190?
The InChIKey is QQZNQXVRMWKXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15.2CH3.2ClH.Si.Ti/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;;;;;;/h2*3-12H,2H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87823190?
CID 87823190 has a molecular weight of 617.56 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87823190 is sourced from PubChem (CID 87823190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).