CID 134902978

C26H31LuOSi- — CID 134902978

IUPAC—
SMILES[CH2-][Si](C)(C)C.[CH]1[CH][C](CCOCC[C]2[CH][CH][C]3C=CC=C[C]32)[C]2C=CC=C[C]12.[Lu]
InChIInChI=1S/C22H20O.C4H11Si.Lu/c1-3-7-21-17(5-1)9-11-19(21)13-15-23-16-14-20-12-10-18-6-2-4-8-22(18)20;1-5(2,3)4;/h1-12H,13-16H2;1H2,2-4H3;/q;-1;
InChIKeyLRKHRQREDXWFPI-UHFFFAOYSA-N
MW562.59 g/mol
LogP6.02
Rot. Bonds6

About CID 134902978

CID 134902978 (PubChem CID 134902978) has the molecular formula C26H31LuOSi- and a molecular weight of 562.59 g/mol.

Molecular Properties

Compound NameCID 134902978
PubChem CID134902978
Molecular FormulaC26H31LuOSi-
Molecular Weight562.59 g/mol
Exact Mass562.16
IUPAC Name—
SMILES[CH2-][Si](C)(C)C.[CH]1[CH][C](CCOCC[C]2[CH][CH][C]3C=CC=C[C]32)[C]2C=CC=C[C]12.[Lu]
InChIInChI=1S/C22H20O.C4H11Si.Lu/c1-3-7-21-17(5-1)9-11-19(21)13-15-23-16-14-20-12-10-18-6-2-4-8-22(18)20;1-5(2,3)4;/h1-12H,13-16H2;1H2,2-4H3;/q;-1;
InChIKeyLRKHRQREDXWFPI-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 134902978?
The IUPAC name of CID 134902978 (CID 134902978) is not available.
What is the SMILES notation for CID 134902978?
The canonical SMILES for CID 134902978 is [CH2-][Si](C)(C)C.[CH]1[CH][C](CCOCC[C]2[CH][CH][C]3C=CC=C[C]32)[C]2C=CC=C[C]12.[Lu].
What is the InChIKey of CID 134902978?
The InChIKey is LRKHRQREDXWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O.C4H11Si.Lu/c1-3-7-21-17(5-1)9-11-19(21)13-15-23-16-14-20-12-10-18-6-2-4-8-22(18)20;1-5(2,3)4;/h1-12H,13-16H2;1H2,2-4H3;/q;-1;.
What are the key properties of CID 134902978?
CID 134902978 has a molecular weight of 562.59 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902978 is sourced from PubChem (CID 134902978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).