CID 173177988

C48H60Cl2SiZr — CID 173177988

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-5-6-10-17-15-19-13-14-21(23(2,3)4)22(20(19)16-17)18-11-8-7-9-12-18;1-3-2;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPGRQITRKANPTKA-UHFFFAOYSA-L
MW827.22 g/mol
LogP15.89
Rot. Bonds8

About CID 173177988

CID 173177988 (PubChem CID 173177988) has the molecular formula C48H60Cl2SiZr and a molecular weight of 827.22 g/mol.

Molecular Properties

Compound NameCID 173177988
PubChem CID173177988
Molecular FormulaC48H60Cl2SiZr
Molecular Weight827.22 g/mol
Exact Mass824.29
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-5-6-10-17-15-19-13-14-21(23(2,3)4)22(20(19)16-17)18-11-8-7-9-12-18;1-3-2;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPGRQITRKANPTKA-UHFFFAOYSA-L
XLogP15.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 515.89
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 173177855
CID 173177855
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CID 173178420
CID 173178420
CID 173178161
CID 173178161
CID 173178397
CID 173178397
CID 173177810
CID 173177810
CID 173178283
CID 173178283
CID 173192644
CID 173192644
2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium
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CID 87906128

Frequently Asked Questions

What is the IUPAC name of CID 173177988?
The IUPAC name of CID 173177988 (CID 173177988) is not available.
What is the SMILES notation for CID 173177988?
The canonical SMILES for CID 173177988 is CCCCc1cc2c(-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)c(C(C)(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173177988?
The InChIKey is PGRQITRKANPTKA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-5-6-10-17-15-19-13-14-21(23(2,3)4)22(20(19)16-17)18-11-8-7-9-12-18;1-3-2;;;/h2*7-9,11-16H,5-6,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173177988?
CID 173177988 has a molecular weight of 827.22 g/mol, XLogP of 15.89, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173177988 is sourced from PubChem (CID 173177988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).