CID 173190406

C42H48SiZr — CID 173190406

IUPAC—
SMILESCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.C[Si]C.[Zr+2]
InChIInChI=1S/2C20H21.C2H6Si.Zr/c2*1-4-15-8-5-6-10-18(15)19-11-7-9-16-12-17(14(2)3)13-20(16)19;1-3-2;/h2*5-14H,4H2,1-3H3;1-2H3;/q2*-1;;+2
InChIKeyWCROLZKMXNVPNK-UHFFFAOYSA-N
MW672.16 g/mol
LogP12.61
Rot. Bonds6

About CID 173190406

CID 173190406 (PubChem CID 173190406) has the molecular formula C42H48SiZr and a molecular weight of 672.16 g/mol.

Molecular Properties

Compound NameCID 173190406
PubChem CID173190406
Molecular FormulaC42H48SiZr
Molecular Weight672.16 g/mol
Exact Mass670.26
IUPAC Name—
SMILESCCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.C[Si]C.[Zr+2]
InChIInChI=1S/2C20H21.C2H6Si.Zr/c2*1-4-15-8-5-6-10-18(15)19-11-7-9-16-12-17(14(2)3)13-20(16)19;1-3-2;/h2*5-14H,4H2,1-3H3;1-2H3;/q2*-1;;+2
InChIKeyWCROLZKMXNVPNK-UHFFFAOYSA-N
XLogP12.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 512.61
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 173190058
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Frequently Asked Questions

What is the IUPAC name of CID 173190406?
The IUPAC name of CID 173190406 (CID 173190406) is not available.
What is the SMILES notation for CID 173190406?
The canonical SMILES for CID 173190406 is CCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.CCc1ccccc1-c1cccc2[cH-]c(C(C)C)cc12.C[Si]C.[Zr+2].
What is the InChIKey of CID 173190406?
The InChIKey is WCROLZKMXNVPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21.C2H6Si.Zr/c2*1-4-15-8-5-6-10-18(15)19-11-7-9-16-12-17(14(2)3)13-20(16)19;1-3-2;/h2*5-14H,4H2,1-3H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173190406?
CID 173190406 has a molecular weight of 672.16 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190406 is sourced from PubChem (CID 173190406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).