CID 173068118

C41H47OSiTi- — CID 173068118

IUPAC—
SMILESCC(C)(C)C(C=Cc1ccc(C(C)(C)C)cc1)=C(Oc1ccccc1)c1ccccc1.C[Si]C.[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C30H34O.C9H7.C2H6Si.Ti/c1-29(2,3)25-20-17-23(18-21-25)19-22-27(30(4,5)6)28(24-13-9-7-10-14-24)31-26-15-11-8-12-16-26;1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h7-22H,1-6H3;1-7H;1-2H3;/q;-1;;
InChIKeyIPMMLJLOHAJMIO-UHFFFAOYSA-N
MW631.78 g/mol
LogP11.88
Rot. Bonds5

About CID 173068118

CID 173068118 (PubChem CID 173068118) has the molecular formula C41H47OSiTi- and a molecular weight of 631.78 g/mol.

Molecular Properties

Compound NameCID 173068118
PubChem CID173068118
Molecular FormulaC41H47OSiTi-
Molecular Weight631.78 g/mol
Exact Mass631.29
IUPAC Name—
SMILESCC(C)(C)C(C=Cc1ccc(C(C)(C)C)cc1)=C(Oc1ccccc1)c1ccccc1.C[Si]C.[Ti].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C30H34O.C9H7.C2H6Si.Ti/c1-29(2,3)25-20-17-23(18-21-25)19-22-27(30(4,5)6)28(24-13-9-7-10-14-24)31-26-15-11-8-12-16-26;1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h7-22H,1-6H3;1-7H;1-2H3;/q;-1;;
InChIKeyIPMMLJLOHAJMIO-UHFFFAOYSA-N
XLogP11.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 511.88
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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Frequently Asked Questions

What is the IUPAC name of CID 173068118?
The IUPAC name of CID 173068118 (CID 173068118) is not available.
What is the SMILES notation for CID 173068118?
The canonical SMILES for CID 173068118 is CC(C)(C)C(C=Cc1ccc(C(C)(C)C)cc1)=C(Oc1ccccc1)c1ccccc1.C[Si]C.[Ti].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173068118?
The InChIKey is IPMMLJLOHAJMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O.C9H7.C2H6Si.Ti/c1-29(2,3)25-20-17-23(18-21-25)19-22-27(30(4,5)6)28(24-13-9-7-10-14-24)31-26-15-11-8-12-16-26;1-2-5-9-7-3-6-8(9)4-1;1-3-2;/h7-22H,1-6H3;1-7H;1-2H3;/q;-1;;.
What are the key properties of CID 173068118?
CID 173068118 has a molecular weight of 631.78 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173068118 is sourced from PubChem (CID 173068118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).