CID 173192644

C44H52Cl2SiZr — CID 173192644

IUPAC—
SMILESCCCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.CCCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-4-5-7-17-13-18-8-6-9-20(21(18)14-17)19-11-15(2)10-16(3)12-19;1-3-2;;;/h2*6,8-14H,4-5,7H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJHOVKVZANUCHRK-UHFFFAOYSA-L
MW771.12 g/mol
LogP14.53
Rot. Bonds8

About CID 173192644

CID 173192644 (PubChem CID 173192644) has the molecular formula C44H52Cl2SiZr and a molecular weight of 771.12 g/mol.

Molecular Properties

Compound NameCID 173192644
PubChem CID173192644
Molecular FormulaC44H52Cl2SiZr
Molecular Weight771.12 g/mol
Exact Mass768.23
IUPAC Name—
SMILESCCCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.CCCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-4-5-7-17-13-18-8-6-9-20(21(18)14-17)19-11-15(2)10-16(3)12-19;1-3-2;;;/h2*6,8-14H,4-5,7H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJHOVKVZANUCHRK-UHFFFAOYSA-L
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.53
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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Related Compounds

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CID 173190224
CID 173098301
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CID 173192791
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Frequently Asked Questions

What is the IUPAC name of CID 173192644?
The IUPAC name of CID 173192644 (CID 173192644) is not available.
What is the SMILES notation for CID 173192644?
The canonical SMILES for CID 173192644 is CCCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.CCCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192644?
The InChIKey is JHOVKVZANUCHRK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C2H6Si.2ClH.Zr/c2*1-4-5-7-17-13-18-8-6-9-20(21(18)14-17)19-11-15(2)10-16(3)12-19;1-3-2;;;/h2*6,8-14H,4-5,7H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192644?
CID 173192644 has a molecular weight of 771.12 g/mol, XLogP of 14.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192644 is sourced from PubChem (CID 173192644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).