CID 173177906

C46H56Cl2SiZr — CID 173177906

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-4-5-9-17-14-19-12-13-20(16(2)3)22(21(19)15-17)18-10-7-6-8-11-18;1-3-2;;;/h2*6-8,10-16H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBYKDZNNDMWCVHA-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.55
Rot. Bonds10

About CID 173177906

CID 173177906 (PubChem CID 173177906) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173177906
PubChem CID173177906
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-4-5-9-17-14-19-12-13-20(16(2)3)22(21(19)15-17)18-10-7-6-8-11-18;1-3-2;;;/h2*6-8,10-16H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBYKDZNNDMWCVHA-UHFFFAOYSA-L
XLogP15.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.55
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 173178337
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CID 173178397
CID 87866700
CID 87866700
CID 173178358
CID 173178358
CID 173178161
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CID 173178223
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CID 173178220
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CID 173192644

Frequently Asked Questions

What is the IUPAC name of CID 173177906?
The IUPAC name of CID 173177906 (CID 173177906) is not available.
What is the SMILES notation for CID 173177906?
The canonical SMILES for CID 173177906 is CCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177906?
The InChIKey is BYKDZNNDMWCVHA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-4-5-9-17-14-19-12-13-20(16(2)3)22(21(19)15-17)18-10-7-6-8-11-18;1-3-2;;;/h2*6-8,10-16H,4-5,9H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177906?
CID 173177906 has a molecular weight of 799.17 g/mol, XLogP of 15.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177906 is sourced from PubChem (CID 173177906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).