CID 87935847

C25H38Cl2NOSi3Ti — CID 87935847

IUPAC—
SMILESCC[Si](C)(C)[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C25H38NOSi3.2ClH.Ti/c1-11-29(8,9)30(10)23-19-16-17-14-12-13-15-18(17)20(19)22(27-28(5,6)7)21(24(23)30)26-25(2,3)4;;;/h12-16,26H,11H2,1-10H3;2*1H;/q-1;;;+3/p-2
InChIKeyPYPXREHCGUNOTG-UHFFFAOYSA-L
MW571.62 g/mol
LogP0.45
Rot. Bonds5

About CID 87935847

CID 87935847 (PubChem CID 87935847) has the molecular formula C25H38Cl2NOSi3Ti and a molecular weight of 571.62 g/mol.

Molecular Properties

Compound NameCID 87935847
PubChem CID87935847
Molecular FormulaC25H38Cl2NOSi3Ti
Molecular Weight571.62 g/mol
Exact Mass570.11
IUPAC Name—
SMILESCC[Si](C)(C)[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C25H38NOSi3.2ClH.Ti/c1-11-29(8,9)30(10)23-19-16-17-14-12-13-15-18(17)20(19)22(27-28(5,6)7)21(24(23)30)26-25(2,3)4;;;/h12-16,26H,11H2,1-10H3;2*1H;/q-1;;;+3/p-2
InChIKeyPYPXREHCGUNOTG-UHFFFAOYSA-L
XLogP0.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.62
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 87935847?
The IUPAC name of CID 87935847 (CID 87935847) is not available.
What is the SMILES notation for CID 87935847?
The canonical SMILES for CID 87935847 is CC[Si](C)(C)[Si]1(C)c2c(NC(C)(C)C)c(O[Si](C)(C)C)c3c([cH-]c4ccccc43)c21.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of CID 87935847?
The InChIKey is PYPXREHCGUNOTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H38NOSi3.2ClH.Ti/c1-11-29(8,9)30(10)23-19-16-17-14-12-13-15-18(17)20(19)22(27-28(5,6)7)21(24(23)30)26-25(2,3)4;;;/h12-16,26H,11H2,1-10H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87935847?
CID 87935847 has a molecular weight of 571.62 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935847 is sourced from PubChem (CID 87935847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).