CID 173027512

C49H50Cl2SiZr — CID 173027512

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCCCCc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C25H25.C22H19.C2H6Si.2ClH.Zr/c1-3-4-5-9-19-16-24-18(2)14-15-23(25(24)17-19)22-13-8-11-20-10-6-7-12-21(20)22;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-2;;;/h6-8,10-17H,3-5,9H2,1-2H3;3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUCOQMBOQDGWDBE-UHFFFAOYSA-L
MW829.16 g/mol
LogP16.09
Rot. Bonds7

About CID 173027512

CID 173027512 (PubChem CID 173027512) has the molecular formula C49H50Cl2SiZr and a molecular weight of 829.16 g/mol.

Molecular Properties

Compound NameCID 173027512
PubChem CID173027512
Molecular FormulaC49H50Cl2SiZr
Molecular Weight829.16 g/mol
Exact Mass826.21
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCCCCc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C25H25.C22H19.C2H6Si.2ClH.Zr/c1-3-4-5-9-19-16-24-18(2)14-15-23(25(24)17-19)22-13-8-11-20-10-6-7-12-21(20)22;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-2;;;/h6-8,10-17H,3-5,9H2,1-2H3;3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUCOQMBOQDGWDBE-UHFFFAOYSA-L
XLogP16.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.16
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethylsilylidenezirconium(2+);1-(7-methyl-2-pentyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
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CID 174645912
CID 174645912
CID 173190253
CID 173190253
CID 87188940
CID 87188940
CID 173190065
CID 173190065
dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
CID 87984278
CID 173027545
CID 173027545
CID 173027319
CID 173027319
CID 87188426
CID 87188426
CID 173027504
CID 173027504
CID 87188683
CID 87188683

Frequently Asked Questions

What is the IUPAC name of CID 173027512?
The IUPAC name of CID 173027512 (CID 173027512) is not available.
What is the SMILES notation for CID 173027512?
The canonical SMILES for CID 173027512 is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCCCCc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027512?
The InChIKey is UCOQMBOQDGWDBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C22H19.C2H6Si.2ClH.Zr/c1-3-4-5-9-19-16-24-18(2)14-15-23(25(24)17-19)22-13-8-11-20-10-6-7-12-21(20)22;1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-3-2;;;/h6-8,10-17H,3-5,9H2,1-2H3;3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027512?
CID 173027512 has a molecular weight of 829.16 g/mol, XLogP of 16.09, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027512 is sourced from PubChem (CID 173027512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).