CID 135046544

C28H38O2Ti — CID 135046544

IUPAC—
SMILES[CH2-]C1[CH-]C2CC13CCC(C)(C)C3C2C(=O)OC(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/C18H28O2.2C5H5.Ti/c1-11-9-12-10-18(11)8-7-17(5,6)14(18)13(12)15(19)20-16(2,3)4;2*1-2-4-5-3-1;/h9,11-14H,1,7-8,10H2,2-6H3;2*1-5H;/q-2;;;+2
InChIKeyJHBWEIARIKRCBY-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.10
Rot. Bonds1

About CID 135046544

CID 135046544 (PubChem CID 135046544) has the molecular formula C28H38O2Ti and a molecular weight of 454.48 g/mol.

Molecular Properties

Compound NameCID 135046544
PubChem CID135046544
Molecular FormulaC28H38O2Ti
Molecular Weight454.48 g/mol
Exact Mass454.24
IUPAC Name—
SMILES[CH2-]C1[CH-]C2CC13CCC(C)(C)C3C2C(=O)OC(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/C18H28O2.2C5H5.Ti/c1-11-9-12-10-18(11)8-7-17(5,6)14(18)13(12)15(19)20-16(2,3)4;2*1-2-4-5-3-1;/h9,11-14H,1,7-8,10H2,2-6H3;2*1-5H;/q-2;;;+2
InChIKeyJHBWEIARIKRCBY-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135046544?
The IUPAC name of CID 135046544 (CID 135046544) is not available.
What is the SMILES notation for CID 135046544?
The canonical SMILES for CID 135046544 is [CH2-]C1[CH-]C2CC13CCC(C)(C)C3C2C(=O)OC(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2].
What is the InChIKey of CID 135046544?
The InChIKey is JHBWEIARIKRCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.2C5H5.Ti/c1-11-9-12-10-18(11)8-7-17(5,6)14(18)13(12)15(19)20-16(2,3)4;2*1-2-4-5-3-1;/h9,11-14H,1,7-8,10H2,2-6H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 135046544?
CID 135046544 has a molecular weight of 454.48 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046544 is sourced from PubChem (CID 135046544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).