CID 126960943

C28H40Cl2Ti — CID 126960943

IUPAC—
SMILESCC(C)C1C[C@H](C)CC[C@H]1[C]1[CH][CH][CH][CH]1.CC12CCC([C]3[CH][CH][CH][C]31)C2(C)C.Cl[Ti]Cl
InChIInChI=1S/C15H23.C13H17.2ClH.Ti/c1-11(2)15-10-12(3)8-9-14(15)13-6-4-5-7-13;1-12(2)10-7-8-13(12,3)11-6-4-5-9(10)11;;;/h4-7,11-12,14-15H,8-10H2,1-3H3;4-6,10H,7-8H2,1-3H3;2*1H;/q;;;;+2/p-2/t12-,14+,15?;;;;/m1..../s1
InChIKeyLNXXPQXVBMFBJK-CJNXFNQWSA-L
MW495.40 g/mol
LogP8.69
Rot. Bonds2

About CID 126960943

CID 126960943 (PubChem CID 126960943) has the molecular formula C28H40Cl2Ti and a molecular weight of 495.40 g/mol.

Molecular Properties

Compound NameCID 126960943
PubChem CID126960943
Molecular FormulaC28H40Cl2Ti
Molecular Weight495.40 g/mol
Exact Mass494.20
IUPAC Name—
SMILESCC(C)C1C[C@H](C)CC[C@H]1[C]1[CH][CH][CH][CH]1.CC12CCC([C]3[CH][CH][CH][C]31)C2(C)C.Cl[Ti]Cl
InChIInChI=1S/C15H23.C13H17.2ClH.Ti/c1-11(2)15-10-12(3)8-9-14(15)13-6-4-5-7-13;1-12(2)10-7-8-13(12,3)11-6-4-5-9(10)11;;;/h4-7,11-12,14-15H,8-10H2,1-3H3;4-6,10H,7-8H2,1-3H3;2*1H;/q;;;;+2/p-2/t12-,14+,15?;;;;/m1..../s1
InChIKeyLNXXPQXVBMFBJK-CJNXFNQWSA-L
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 126960943?
The IUPAC name of CID 126960943 (CID 126960943) is not available.
What is the SMILES notation for CID 126960943?
The canonical SMILES for CID 126960943 is CC(C)C1C[C@H](C)CC[C@H]1[C]1[CH][CH][CH][CH]1.CC12CCC([C]3[CH][CH][CH][C]31)C2(C)C.Cl[Ti]Cl.
What is the InChIKey of CID 126960943?
The InChIKey is LNXXPQXVBMFBJK-CJNXFNQWSA-L. The full InChI is InChI=1S/C15H23.C13H17.2ClH.Ti/c1-11(2)15-10-12(3)8-9-14(15)13-6-4-5-7-13;1-12(2)10-7-8-13(12,3)11-6-4-5-9(10)11;;;/h4-7,11-12,14-15H,8-10H2,1-3H3;4-6,10H,7-8H2,1-3H3;2*1H;/q;;;;+2/p-2/t12-,14+,15?;;;;/m1..../s1.
What are the key properties of CID 126960943?
CID 126960943 has a molecular weight of 495.40 g/mol, XLogP of 8.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126960943 is sourced from PubChem (CID 126960943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).