CID 173068011

C33H31OSiTi- — CID 173068011

IUPAC—
SMILESC(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.C[Si]C.[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C22H18O.C9H7.C2H6Si.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h1-18H;1-7H;1-2H3;/q;-1;;
InChIKeyLZBNEFAEJKDFAO-UHFFFAOYSA-N
MW519.56 g/mol
LogP9.16
Rot. Bonds5

About CID 173068011

CID 173068011 (PubChem CID 173068011) has the molecular formula C33H31OSiTi- and a molecular weight of 519.56 g/mol.

Molecular Properties

Compound NameCID 173068011
PubChem CID173068011
Molecular FormulaC33H31OSiTi-
Molecular Weight519.56 g/mol
Exact Mass519.16
IUPAC Name—
SMILESC(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.C[Si]C.[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C22H18O.C9H7.C2H6Si.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h1-18H;1-7H;1-2H3;/q;-1;;
InChIKeyLZBNEFAEJKDFAO-UHFFFAOYSA-N
XLogP9.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1H-inden-1-ide;titanium;dihydrochloride
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[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
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Frequently Asked Questions

What is the IUPAC name of CID 173068011?
The IUPAC name of CID 173068011 (CID 173068011) is not available.
What is the SMILES notation for CID 173068011?
The canonical SMILES for CID 173068011 is C(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.C[Si]C.[Ti].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173068011?
The InChIKey is LZBNEFAEJKDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O.C9H7.C2H6Si.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h1-18H;1-7H;1-2H3;/q;-1;;.
What are the key properties of CID 173068011?
CID 173068011 has a molecular weight of 519.56 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068011 is sourced from PubChem (CID 173068011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).