CID 134991814

C18H18Cl2Zr — CID 134991814

IUPAC—
SMILESC[C]1[CH][CH][C](C(C)(C)[C]2[CH][CH][C]3C=CC=C[C]32)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C18H18.2ClH.Zr/c1-13-8-10-15(12-13)18(2,3)17-11-9-14-6-4-5-7-16(14)17;;;/h4-12H,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyWSPHWQCBKRPWBL-UHFFFAOYSA-L
MW396.47 g/mol
LogP5.46
Rot. Bonds2

About CID 134991814

CID 134991814 (PubChem CID 134991814) has the molecular formula C18H18Cl2Zr and a molecular weight of 396.47 g/mol.

Molecular Properties

Compound NameCID 134991814
PubChem CID134991814
Molecular FormulaC18H18Cl2Zr
Molecular Weight396.47 g/mol
Exact Mass393.98
IUPAC Name—
SMILESC[C]1[CH][CH][C](C(C)(C)[C]2[CH][CH][C]3C=CC=C[C]32)[CH]1.Cl[Zr]Cl
InChIInChI=1S/C18H18.2ClH.Zr/c1-13-8-10-15(12-13)18(2,3)17-11-9-14-6-4-5-7-16(14)17;;;/h4-12H,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyWSPHWQCBKRPWBL-UHFFFAOYSA-L
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze CID 134991814 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134991814?
The IUPAC name of CID 134991814 (CID 134991814) is not available.
What is the SMILES notation for CID 134991814?
The canonical SMILES for CID 134991814 is C[C]1[CH][CH][C](C(C)(C)[C]2[CH][CH][C]3C=CC=C[C]32)[CH]1.Cl[Zr]Cl.
What is the InChIKey of CID 134991814?
The InChIKey is WSPHWQCBKRPWBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18.2ClH.Zr/c1-13-8-10-15(12-13)18(2,3)17-11-9-14-6-4-5-7-16(14)17;;;/h4-12H,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 134991814?
CID 134991814 has a molecular weight of 396.47 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991814 is sourced from PubChem (CID 134991814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).