CID 90234349

C30H39Cl3SiZr-4 — CID 90234349

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCCc1[cH-]c2c(Cl)cccc2c1-c1ccccc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C19H18Cl.C9H13.2CH3.2ClH.Si.Zr/c1-2-3-8-15-13-17-16(11-7-12-18(17)20)19(15)14-9-5-4-6-10-14;1-6-5-7(2)9(4)8(6)3;;;;;;/h4-7,9-13H,2-3,8H2,1H3;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZAMJMTUCWWGBQY-UHFFFAOYSA-N
MW625.31 g/mol
LogP10.30
Rot. Bonds4

About CID 90234349

CID 90234349 (PubChem CID 90234349) has the molecular formula C30H39Cl3SiZr-4 and a molecular weight of 625.31 g/mol.

Molecular Properties

Compound NameCID 90234349
PubChem CID90234349
Molecular FormulaC30H39Cl3SiZr-4
Molecular Weight625.31 g/mol
Exact Mass622.10
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCCc1[cH-]c2c(Cl)cccc2c1-c1ccccc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C19H18Cl.C9H13.2CH3.2ClH.Si.Zr/c1-2-3-8-15-13-17-16(11-7-12-18(17)20)19(15)14-9-5-4-6-10-14;1-6-5-7(2)9(4)8(6)3;;;;;;/h4-7,9-13H,2-3,8H2,1H3;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZAMJMTUCWWGBQY-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.31
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90234349?
The IUPAC name of CID 90234349 (CID 90234349) is not available.
What is the SMILES notation for CID 90234349?
The canonical SMILES for CID 90234349 is CC1=[C-]C(C)C(C)=C1C.CCCCc1[cH-]c2c(Cl)cccc2c1-c1ccccc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 90234349?
The InChIKey is ZAMJMTUCWWGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl.C9H13.2CH3.2ClH.Si.Zr/c1-2-3-8-15-13-17-16(11-7-12-18(17)20)19(15)14-9-5-4-6-10-14;1-6-5-7(2)9(4)8(6)3;;;;;;/h4-7,9-13H,2-3,8H2,1H3;6H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 90234349?
CID 90234349 has a molecular weight of 625.31 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90234349 is sourced from PubChem (CID 90234349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).