CID 135081327

C39H38Cl2Zr — CID 135081327

IUPAC—
SMILESCC(C)(C)C1=CC=C[C]2[C]3C=CC=C(C(C)(C)C)[C]3[C](C([C]3[CH][CH][CH][CH]3)(c3ccccc3)c3ccccc3)[C]21.Cl[Zr]Cl
InChIInChI=1S/C39H38.2ClH.Zr/c1-37(2,3)32-25-15-23-30-31-24-16-26-33(38(4,5)6)35(31)36(34(30)32)39(29-21-13-14-22-29,27-17-9-7-10-18-27)28-19-11-8-12-20-28;;;/h7-26H,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyYTKNADOUWXHXDB-UHFFFAOYSA-L
MW668.86 g/mol
LogP10.73
Rot. Bonds4

About CID 135081327

CID 135081327 (PubChem CID 135081327) has the molecular formula C39H38Cl2Zr and a molecular weight of 668.86 g/mol.

Molecular Properties

Compound NameCID 135081327
PubChem CID135081327
Molecular FormulaC39H38Cl2Zr
Molecular Weight668.86 g/mol
Exact Mass666.14
IUPAC Name—
SMILESCC(C)(C)C1=CC=C[C]2[C]3C=CC=C(C(C)(C)C)[C]3[C](C([C]3[CH][CH][CH][CH]3)(c3ccccc3)c3ccccc3)[C]21.Cl[Zr]Cl
InChIInChI=1S/C39H38.2ClH.Zr/c1-37(2,3)32-25-15-23-30-31-24-16-26-33(38(4,5)6)35(31)36(34(30)32)39(29-21-13-14-22-29,27-17-9-7-10-18-27)28-19-11-8-12-20-28;;;/h7-26H,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyYTKNADOUWXHXDB-UHFFFAOYSA-L
XLogP10.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081327?
The IUPAC name of CID 135081327 (CID 135081327) is not available.
What is the SMILES notation for CID 135081327?
The canonical SMILES for CID 135081327 is CC(C)(C)C1=CC=C[C]2[C]3C=CC=C(C(C)(C)C)[C]3[C](C([C]3[CH][CH][CH][CH]3)(c3ccccc3)c3ccccc3)[C]21.Cl[Zr]Cl.
What is the InChIKey of CID 135081327?
The InChIKey is YTKNADOUWXHXDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H38.2ClH.Zr/c1-37(2,3)32-25-15-23-30-31-24-16-26-33(38(4,5)6)35(31)36(34(30)32)39(29-21-13-14-22-29,27-17-9-7-10-18-27)28-19-11-8-12-20-28;;;/h7-26H,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081327?
CID 135081327 has a molecular weight of 668.86 g/mol, XLogP of 10.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081327 is sourced from PubChem (CID 135081327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).