CID 135081333

C36H32Cl2Zr — CID 135081333

IUPAC—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C)=CC=C3c1ccccc1)C(C)=CC=C2c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C36H32.2ClH.Zr/c1-23-15-17-31(27-11-7-5-8-12-27)33-21-25(3)29(35(23)33)19-20-30-26(4)22-34-32(18-16-24(2)36(30)34)28-13-9-6-10-14-28;;;/h5-18,21-22H,19-20H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyXSJPXOSYEGUYQX-UHFFFAOYSA-L
MW626.78 g/mol
LogP10.30
Rot. Bonds5

About CID 135081333

CID 135081333 (PubChem CID 135081333) has the molecular formula C36H32Cl2Zr and a molecular weight of 626.78 g/mol.

Molecular Properties

Compound NameCID 135081333
PubChem CID135081333
Molecular FormulaC36H32Cl2Zr
Molecular Weight626.78 g/mol
Exact Mass624.09
IUPAC Name—
SMILESC[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C)=CC=C3c1ccccc1)C(C)=CC=C2c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C36H32.2ClH.Zr/c1-23-15-17-31(27-11-7-5-8-12-27)33-21-25(3)29(35(23)33)19-20-30-26(4)22-34-32(18-16-24(2)36(30)34)28-13-9-6-10-14-28;;;/h5-18,21-22H,19-20H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyXSJPXOSYEGUYQX-UHFFFAOYSA-L
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 135081333?
The IUPAC name of CID 135081333 (CID 135081333) is not available.
What is the SMILES notation for CID 135081333?
The canonical SMILES for CID 135081333 is C[C]1[CH][C]2[C]([C]1CC[C]1[C](C)[CH][C]3[C]1C(C)=CC=C3c1ccccc1)C(C)=CC=C2c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of CID 135081333?
The InChIKey is XSJPXOSYEGUYQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H32.2ClH.Zr/c1-23-15-17-31(27-11-7-5-8-12-27)33-21-25(3)29(35(23)33)19-20-30-26(4)22-34-32(18-16-24(2)36(30)34)28-13-9-6-10-14-28;;;/h5-18,21-22H,19-20H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081333?
CID 135081333 has a molecular weight of 626.78 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081333 is sourced from PubChem (CID 135081333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).