CID 134902549

C29H41NSiTi — CID 134902549

IUPAC—
SMILESC[C]1C(C)=C(C)C(C)=C1[Si](C)(C)[N-]C(C)(C)C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C15H27NSi.2C7H7.Ti/c1-10-11(2)13(4)14(12(10)3)17(8,9)16-15(5,6)7;2*1-7-5-3-2-4-6-7;/h1-9H3;2*2-6H,1H2;/q3*-1;+3
InChIKeyQXMPBRYCUFFWTE-UHFFFAOYSA-N
MW479.61 g/mol
LogP8.90
Rot. Bonds2

About CID 134902549

CID 134902549 (PubChem CID 134902549) has the molecular formula C29H41NSiTi and a molecular weight of 479.61 g/mol.

Molecular Properties

Compound NameCID 134902549
PubChem CID134902549
Molecular FormulaC29H41NSiTi
Molecular Weight479.61 g/mol
Exact Mass479.25
IUPAC Name—
SMILESC[C]1C(C)=C(C)C(C)=C1[Si](C)(C)[N-]C(C)(C)C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3]
InChIInChI=1S/C15H27NSi.2C7H7.Ti/c1-10-11(2)13(4)14(12(10)3)17(8,9)16-15(5,6)7;2*1-7-5-3-2-4-6-7;/h1-9H3;2*2-6H,1H2;/q3*-1;+3
InChIKeyQXMPBRYCUFFWTE-UHFFFAOYSA-N
XLogP8.90
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 134902549?
The IUPAC name of CID 134902549 (CID 134902549) is not available.
What is the SMILES notation for CID 134902549?
The canonical SMILES for CID 134902549 is C[C]1C(C)=C(C)C(C)=C1[Si](C)(C)[N-]C(C)(C)C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+3].
What is the InChIKey of CID 134902549?
The InChIKey is QXMPBRYCUFFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NSi.2C7H7.Ti/c1-10-11(2)13(4)14(12(10)3)17(8,9)16-15(5,6)7;2*1-7-5-3-2-4-6-7;/h1-9H3;2*2-6H,1H2;/q3*-1;+3.
What are the key properties of CID 134902549?
CID 134902549 has a molecular weight of 479.61 g/mol, XLogP of 8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902549 is sourced from PubChem (CID 134902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).