CID 85376790

C38H50Cl2Zr — CID 85376790

IUPAC—
SMILESCC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.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
InChIKeyPJPPWEIHGLZWBM-UHFFFAOYSA-L
MW668.95 g/mol
LogP11.31
Rot. Bonds4

About CID 85376790

CID 85376790 (PubChem CID 85376790) has the molecular formula C38H50Cl2Zr and a molecular weight of 668.95 g/mol.

Molecular Properties

Compound NameCID 85376790
PubChem CID85376790
Molecular FormulaC38H50Cl2Zr
Molecular Weight668.95 g/mol
Exact Mass666.23
IUPAC Name—
SMILESCC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.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
InChIKeyPJPPWEIHGLZWBM-UHFFFAOYSA-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 85376790?
The IUPAC name of CID 85376790 (CID 85376790) is not available.
What is the SMILES notation for CID 85376790?
The canonical SMILES for CID 85376790 is CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.CC1CCC(C(C)C)C([C]2[CH][CH][C]3C=CC=C[C]32)C1.Cl[Zr]Cl.
What is the InChIKey of CID 85376790?
The InChIKey is PJPPWEIHGLZWBM-UHFFFAOYSA-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.
What are the key properties of CID 85376790?
CID 85376790 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 85376790 is sourced from PubChem (CID 85376790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).