CID 134992472

C38H50Cl2Zr — CID 134992472

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-TVVONIHRSA-L
MW668.95 g/mol
LogP11.31
Rot. Bonds4

About CID 134992472

CID 134992472 (PubChem CID 134992472) has the molecular formula C38H50Cl2Zr and a molecular weight of 668.95 g/mol.

Molecular Properties

Compound NameCID 134992472
PubChem CID134992472
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-TVVONIHRSA-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 134992472?
The IUPAC name of CID 134992472 (CID 134992472) is not available.
What is the SMILES notation for CID 134992472?
The canonical SMILES for CID 134992472 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 134992472?
The InChIKey is PJPPWEIHGLZWBM-TVVONIHRSA-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 134992472?
CID 134992472 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 134992472 is sourced from PubChem (CID 134992472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).