CID 11434414

C46H76O5Si2Ti2 — CID 11434414

IUPAC—
SMILESCO.CO.C[C]1[C](C)[C](C)[C]([Si](C)(C)c2cc(C)cc(C(C)(C)C)c2O)[C]1C.C[C]1[C](C)[C](C)[C]([Si](C)(C)c2cc(C)cc(C(C)(C)C)c2O)[C]1C.O.[Ti].[Ti]
InChIInChI=1S/2C22H33OSi.2CH4O.H2O.2Ti/c2*1-13-11-18(22(6,7)8)20(23)19(12-13)24(9,10)21-16(4)14(2)15(3)17(21)5;2*1-2;;;/h2*11-12,23H,1-10H3;2*2H,1H3;1H2;;
InChIKeyTZZSETUYLGGQBL-UHFFFAOYSA-N
MW861.01 g/mol
LogP9.22
Rot. Bonds4

About CID 11434414

CID 11434414 (PubChem CID 11434414) has the molecular formula C46H76O5Si2Ti2 and a molecular weight of 861.01 g/mol.

Molecular Properties

Compound NameCID 11434414
PubChem CID11434414
Molecular FormulaC46H76O5Si2Ti2
Molecular Weight861.01 g/mol
Exact Mass860.42
IUPAC Name—
SMILESCO.CO.C[C]1[C](C)[C](C)[C]([Si](C)(C)c2cc(C)cc(C(C)(C)C)c2O)[C]1C.C[C]1[C](C)[C](C)[C]([Si](C)(C)c2cc(C)cc(C(C)(C)C)c2O)[C]1C.O.[Ti].[Ti]
InChIInChI=1S/2C22H33OSi.2CH4O.H2O.2Ti/c2*1-13-11-18(22(6,7)8)20(23)19(12-13)24(9,10)21-16(4)14(2)15(3)17(21)5;2*1-2;;;/h2*11-12,23H,1-10H3;2*2H,1H3;1H2;;
InChIKeyTZZSETUYLGGQBL-UHFFFAOYSA-N
XLogP9.22
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11434414?
The IUPAC name of CID 11434414 (CID 11434414) is not available.
What is the SMILES notation for CID 11434414?
The canonical SMILES for CID 11434414 is CO.CO.C[C]1[C](C)[C](C)[C]([Si](C)(C)c2cc(C)cc(C(C)(C)C)c2O)[C]1C.C[C]1[C](C)[C](C)[C]([Si](C)(C)c2cc(C)cc(C(C)(C)C)c2O)[C]1C.O.[Ti].[Ti].
What is the InChIKey of CID 11434414?
The InChIKey is TZZSETUYLGGQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H33OSi.2CH4O.H2O.2Ti/c2*1-13-11-18(22(6,7)8)20(23)19(12-13)24(9,10)21-16(4)14(2)15(3)17(21)5;2*1-2;;;/h2*11-12,23H,1-10H3;2*2H,1H3;1H2;;.
What are the key properties of CID 11434414?
CID 11434414 has a molecular weight of 861.01 g/mol, XLogP of 9.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11434414 is sourced from PubChem (CID 11434414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).