CID 173178839

C50H64Cl2SiZr — CID 173178839

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.CCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H29.C2H6Si.2ClH.Zr/c2*1-6-9-18-12-13-19-14-20(16(2)3)15-23(19)24(18)22-11-8-7-10-21(22)17(4)5;1-3-2;;;/h2*7-8,10-17H,6,9H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySOTUXQVHTLFIPK-UHFFFAOYSA-L
MW855.28 g/mol
LogP17.01
Rot. Bonds10

About CID 173178839

CID 173178839 (PubChem CID 173178839) has the molecular formula C50H64Cl2SiZr and a molecular weight of 855.28 g/mol.

Molecular Properties

Compound NameCID 173178839
PubChem CID173178839
Molecular FormulaC50H64Cl2SiZr
Molecular Weight855.28 g/mol
Exact Mass852.32
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.CCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C24H29.C2H6Si.2ClH.Zr/c2*1-6-9-18-12-13-19-14-20(16(2)3)15-23(19)24(18)22-11-8-7-10-21(22)17(4)5;1-3-2;;;/h2*7-8,10-17H,6,9H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySOTUXQVHTLFIPK-UHFFFAOYSA-L
XLogP17.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.28
LogP ≤ 517.01
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

CID 173178397
CID 173178397
dichlorozirconium;4-(2-ethylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
CID 87883960
dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
CID 87865100
CID 173178924
CID 173178924
dichlorozirconium;2-phenyl-4-(2-propan-2-ylphenyl)-5-propyl-1H-inden-1-ide
CID 87884211
CID 173178098
CID 173178098
2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium
CID 87884167
dichlorozirconium;5-ethyl-4-(2-propan-2-ylphenyl)-2-propyl-1H-inden-1-ide
CID 87884069
CID 173178313
CID 173178313
CID 173178211
CID 173178211
CID 173178182
CID 173178182
CID 173190253
CID 173190253

Frequently Asked Questions

What is the IUPAC name of CID 173178839?
The IUPAC name of CID 173178839 (CID 173178839) is not available.
What is the SMILES notation for CID 173178839?
The canonical SMILES for CID 173178839 is CCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.CCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178839?
The InChIKey is SOTUXQVHTLFIPK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H29.C2H6Si.2ClH.Zr/c2*1-6-9-18-12-13-19-14-20(16(2)3)15-23(19)24(18)22-11-8-7-10-21(22)17(4)5;1-3-2;;;/h2*7-8,10-17H,6,9H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178839?
CID 173178839 has a molecular weight of 855.28 g/mol, XLogP of 17.01, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178839 is sourced from PubChem (CID 173178839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).