CID 134991935

C38H50Cl2Ti — CID 134991935

IUPAC—
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Ti]Cl
InChIInChI=1S/2C19H25.2ClH.Ti/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19+;;;/m11.../s1
InChIKeyNRZMTUDLLYNLRS-IZAHSXOQSA-L
MW625.59 g/mol
LogP11.31
Rot. Bonds4

About CID 134991935

CID 134991935 (PubChem CID 134991935) has the molecular formula C38H50Cl2Ti and a molecular weight of 625.59 g/mol.

Molecular Properties

Compound NameCID 134991935
PubChem CID134991935
Molecular FormulaC38H50Cl2Ti
Molecular Weight625.59 g/mol
Exact Mass624.28
IUPAC Name—
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Ti]Cl
InChIInChI=1S/2C19H25.2ClH.Ti/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19+;;;/m11.../s1
InChIKeyNRZMTUDLLYNLRS-IZAHSXOQSA-L
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 134991935?
The IUPAC name of CID 134991935 (CID 134991935) is not available.
What is the SMILES notation for CID 134991935?
The canonical SMILES for CID 134991935 is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Ti]Cl.
What is the InChIKey of CID 134991935?
The InChIKey is NRZMTUDLLYNLRS-IZAHSXOQSA-L. The full InChI is InChI=1S/2C19H25.2ClH.Ti/c2*1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;;;/h2*4-7,9,11,13-14,16,19H,8,10,12H2,1-3H3;2*1H;/q;;;;+2/p-2/t2*14-,16+,19+;;;/m11.../s1.
What are the key properties of CID 134991935?
CID 134991935 has a molecular weight of 625.59 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991935 is sourced from PubChem (CID 134991935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).