CID 172999115

C42H48Cl2SiZr — CID 172999115

IUPAC—
SMILESCC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.CC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-20(2,3)14-15-12-17-10-7-11-18(19(17)13-15)16-8-5-4-6-9-16;1-3-2;;;/h2*4-13H,14H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySTODHPUBJTXBHT-UHFFFAOYSA-L
MW743.06 g/mol
LogP13.79
Rot. Bonds4

About CID 172999115

CID 172999115 (PubChem CID 172999115) has the molecular formula C42H48Cl2SiZr and a molecular weight of 743.06 g/mol.

Molecular Properties

Compound NameCID 172999115
PubChem CID172999115
Molecular FormulaC42H48Cl2SiZr
Molecular Weight743.06 g/mol
Exact Mass740.19
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.CC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-20(2,3)14-15-12-17-10-7-11-18(19(17)13-15)16-8-5-4-6-9-16;1-3-2;;;/h2*4-13H,14H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySTODHPUBJTXBHT-UHFFFAOYSA-L
XLogP13.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 513.79
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 172999115?
The IUPAC name of CID 172999115 (CID 172999115) is not available.
What is the SMILES notation for CID 172999115?
The canonical SMILES for CID 172999115 is CC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.CC(C)(C)Cc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 172999115?
The InChIKey is STODHPUBJTXBHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-20(2,3)14-15-12-17-10-7-11-18(19(17)13-15)16-8-5-4-6-9-16;1-3-2;;;/h2*4-13H,14H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172999115?
CID 172999115 has a molecular weight of 743.06 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172999115 is sourced from PubChem (CID 172999115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).