CID 173312536

C49H42Cl2SiTi-2 — CID 173312536

IUPAC—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]c1ccccc1.Cl[Ti]Cl
InChIInChI=1S/2C21H17.C7H8Si.2ClH.Ti/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-8-7-5-3-2-4-6-7;;;/h2*3-14H,2H2,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLATKEHNTYBGVHB-UHFFFAOYSA-L
MW777.73 g/mol
LogP14.32
Rot. Bonds5

About CID 173312536

CID 173312536 (PubChem CID 173312536) has the molecular formula C49H42Cl2SiTi-2 and a molecular weight of 777.73 g/mol.

Molecular Properties

Compound NameCID 173312536
PubChem CID173312536
Molecular FormulaC49H42Cl2SiTi-2
Molecular Weight777.73 g/mol
Exact Mass776.19
IUPAC Name—
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]c1ccccc1.Cl[Ti]Cl
InChIInChI=1S/2C21H17.C7H8Si.2ClH.Ti/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-8-7-5-3-2-4-6-7;;;/h2*3-14H,2H2,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLATKEHNTYBGVHB-UHFFFAOYSA-L
XLogP14.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.73
LogP ≤ 514.32
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

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dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
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dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
ethane;bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);phenylmethylidenesilane;titanium(4+)
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Frequently Asked Questions

What is the IUPAC name of CID 173312536?
The IUPAC name of CID 173312536 (CID 173312536) is not available.
What is the SMILES notation for CID 173312536?
The canonical SMILES for CID 173312536 is CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]c1ccccc1.Cl[Ti]Cl.
What is the InChIKey of CID 173312536?
The InChIKey is LATKEHNTYBGVHB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H17.C7H8Si.2ClH.Ti/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;1-8-7-5-3-2-4-6-7;;;/h2*3-14H,2H2,1H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 173312536?
CID 173312536 has a molecular weight of 777.73 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173312536 is sourced from PubChem (CID 173312536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).