CID 173178313

C42H48Cl2SiZr — CID 173178313

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.CCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-4-15-10-11-17-12-18(14(2)3)13-19(17)20(15)16-8-6-5-7-9-16;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUVUNETXFCJQZAS-UHFFFAOYSA-L
MW743.06 g/mol
LogP13.99
Rot. Bonds6

About CID 173178313

CID 173178313 (PubChem CID 173178313) has the molecular formula C42H48Cl2SiZr and a molecular weight of 743.06 g/mol.

Molecular Properties

Compound NameCID 173178313
PubChem CID173178313
Molecular FormulaC42H48Cl2SiZr
Molecular Weight743.06 g/mol
Exact Mass740.19
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.CCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-4-15-10-11-17-12-18(14(2)3)13-19(17)20(15)16-8-6-5-7-9-16;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUVUNETXFCJQZAS-UHFFFAOYSA-L
XLogP13.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 513.99
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 173178313?
The IUPAC name of CID 173178313 (CID 173178313) is not available.
What is the SMILES notation for CID 173178313?
The canonical SMILES for CID 173178313 is CCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.CCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178313?
The InChIKey is UVUNETXFCJQZAS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-4-15-10-11-17-12-18(14(2)3)13-19(17)20(15)16-8-6-5-7-9-16;1-3-2;;;/h2*5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178313?
CID 173178313 has a molecular weight of 743.06 g/mol, XLogP of 13.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178313 is sourced from PubChem (CID 173178313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).