CID 11039644

C38H50Cl2Zr — CID 11039644

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[Zr]Cl
InChIInChI=1S/2C19H25.2ClH.Zr/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
InChIKeyPJPPWEIHGLZWBM-IZAHSXOQSA-L
MW668.95 g/mol
LogP11.31
Rot. Bonds4

About CID 11039644

CID 11039644 (PubChem CID 11039644) has the molecular formula C38H50Cl2Zr and a molecular weight of 668.95 g/mol.

Molecular Properties

Compound NameCID 11039644
PubChem CID11039644
Molecular FormulaC38H50Cl2Zr
Molecular Weight668.95 g/mol
Exact Mass666.23
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[Zr]Cl
InChIInChI=1S/2C19H25.2ClH.Zr/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
InChIKeyPJPPWEIHGLZWBM-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 ≤ 500668.95
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 11039644?
The IUPAC name of CID 11039644 (CID 11039644) is not available.
What is the SMILES notation for CID 11039644?
The canonical SMILES for CID 11039644 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[Zr]Cl.
What is the InChIKey of CID 11039644?
The InChIKey is PJPPWEIHGLZWBM-IZAHSXOQSA-L. The full InChI is InChI=1S/2C19H25.2ClH.Zr/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 11039644?
CID 11039644 has a molecular weight of 668.95 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 11039644 is sourced from PubChem (CID 11039644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).