CID 173187991

C23H32Cl2NOSiTi-2 — CID 173187991

IUPAC—
SMILESCCCCC(CC)C([NH-])=O.C[SiH]C.Cl[Ti]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C8H17NO.C2H7Si.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-6-7(4-2)8(9)10;1-3-2;;;/h1-5,7-8H,9H2;7H,3-6H2,1-2H3,(H2,9,10);3H,1-2H3;2*1H;/q-1;;;;;+2/p-3
InChIKeySHAKASMZUYTSLW-UHFFFAOYSA-K
MW485.37 g/mol
LogP7.74
Rot. Bonds5

About CID 173187991

CID 173187991 (PubChem CID 173187991) has the molecular formula C23H32Cl2NOSiTi-2 and a molecular weight of 485.37 g/mol.

Molecular Properties

Compound NameCID 173187991
PubChem CID173187991
Molecular FormulaC23H32Cl2NOSiTi-2
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name—
SMILESCCCCC(CC)C([NH-])=O.C[SiH]C.Cl[Ti]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C8H17NO.C2H7Si.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-6-7(4-2)8(9)10;1-3-2;;;/h1-5,7-8H,9H2;7H,3-6H2,1-2H3,(H2,9,10);3H,1-2H3;2*1H;/q-1;;;;;+2/p-3
InChIKeySHAKASMZUYTSLW-UHFFFAOYSA-K
XLogP7.74
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 173188455
CID 173188455
CID 173188085
CID 173188085
CID 173188127
CID 173188127
CID 173188343
CID 173188343
CID 173187653
CID 173187653
CID 173188188
CID 173188188
CID 173188170
CID 173188170
CID 154493054
CID 154493054
CID 173187788
CID 173187788
CID 173364326
CID 173364326
CID 173221999
CID 173221999
butane;1,9-dihydrofluoren-1-ide;titanium(4+)
CID 150363800

Frequently Asked Questions

What is the IUPAC name of CID 173187991?
The IUPAC name of CID 173187991 (CID 173187991) is not available.
What is the SMILES notation for CID 173187991?
The canonical SMILES for CID 173187991 is CCCCC(CC)C([NH-])=O.C[SiH]C.Cl[Ti]Cl.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of CID 173187991?
The InChIKey is SHAKASMZUYTSLW-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C8H17NO.C2H7Si.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-6-7(4-2)8(9)10;1-3-2;;;/h1-5,7-8H,9H2;7H,3-6H2,1-2H3,(H2,9,10);3H,1-2H3;2*1H;/q-1;;;;;+2/p-3.
What are the key properties of CID 173187991?
CID 173187991 has a molecular weight of 485.37 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187991 is sourced from PubChem (CID 173187991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).