CID 173157680

C22H37Cl2OSiTi- — CID 173157680

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.C[Si]C.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C11H16O.C9H13.C2H6Si.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,12H,1-4H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q;-1;;;;
InChIKeyYTUQOAYPKJDNIW-UHFFFAOYSA-N
MW464.40 g/mol
LogP7.35
Rot. Bonds

About CID 173157680

CID 173157680 (PubChem CID 173157680) has the molecular formula C22H37Cl2OSiTi- and a molecular weight of 464.40 g/mol.

Molecular Properties

Compound NameCID 173157680
PubChem CID173157680
Molecular FormulaC22H37Cl2OSiTi-
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.C[Si]C.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[Ti]
InChIInChI=1S/C11H16O.C9H13.C2H6Si.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,12H,1-4H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q;-1;;;;
InChIKeyYTUQOAYPKJDNIW-UHFFFAOYSA-N
XLogP7.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 57.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 173157680?
The IUPAC name of CID 173157680 (CID 173157680) is not available.
What is the SMILES notation for CID 173157680?
The canonical SMILES for CID 173157680 is CC(C)(C)C1=CC[C-]=C1.C[Si]C.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.[Ti].
What is the InChIKey of CID 173157680?
The InChIKey is YTUQOAYPKJDNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C9H13.C2H6Si.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,12H,1-4H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q;-1;;;;.
What are the key properties of CID 173157680?
CID 173157680 has a molecular weight of 464.40 g/mol, XLogP of 7.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173157680 is sourced from PubChem (CID 173157680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).