CID 135081340

C30H38Cl2SiZr — CID 135081340

IUPAC—
SMILESC[C]1[CH][C]2[C]([C]1[Si](C)(C)[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3C)C(C(C)C)=CC=C2C.Cl[Zr]Cl
InChIInChI=1S/C30H38Si.2ClH.Zr/c1-17(2)23-13-11-19(5)25-15-21(7)29(27(23)25)31(9,10)30-22(8)16-26-20(6)12-14-24(18(3)4)28(26)30;;;/h11-18H,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyIYQXUTWYBXOWNI-UHFFFAOYSA-L
MW588.85 g/mol
LogP9.31
Rot. Bonds4

About CID 135081340

CID 135081340 (PubChem CID 135081340) has the molecular formula C30H38Cl2SiZr and a molecular weight of 588.85 g/mol.

Molecular Properties

Compound NameCID 135081340
PubChem CID135081340
Molecular FormulaC30H38Cl2SiZr
Molecular Weight588.85 g/mol
Exact Mass586.12
IUPAC Name—
SMILESC[C]1[CH][C]2[C]([C]1[Si](C)(C)[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3C)C(C(C)C)=CC=C2C.Cl[Zr]Cl
InChIInChI=1S/C30H38Si.2ClH.Zr/c1-17(2)23-13-11-19(5)25-15-21(7)29(27(23)25)31(9,10)30-22(8)16-26-20(6)12-14-24(18(3)4)28(26)30;;;/h11-18H,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyIYQXUTWYBXOWNI-UHFFFAOYSA-L
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.85
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135081340?
The IUPAC name of CID 135081340 (CID 135081340) is not available.
What is the SMILES notation for CID 135081340?
The canonical SMILES for CID 135081340 is C[C]1[CH][C]2[C]([C]1[Si](C)(C)[C]1[C](C)[CH][C]3[C]1C(C(C)C)=CC=C3C)C(C(C)C)=CC=C2C.Cl[Zr]Cl.
What is the InChIKey of CID 135081340?
The InChIKey is IYQXUTWYBXOWNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H38Si.2ClH.Zr/c1-17(2)23-13-11-19(5)25-15-21(7)29(27(23)25)31(9,10)30-22(8)16-26-20(6)12-14-24(18(3)4)28(26)30;;;/h11-18H,1-10H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 135081340?
CID 135081340 has a molecular weight of 588.85 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081340 is sourced from PubChem (CID 135081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).