CID 173088485

C64H80Cl2SiZr — CID 173088485

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CCC[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C30H35.C4H10Si.2ClH.Zr/c2*1-29(2,3)26-9-7-24(8-10-26)27-6-4-5-25-14-23(15-28(25)27)19-30-16-20-11-21(17-30)13-22(12-20)18-30;1-3-4-5-2;;;/h2*4-10,14-15,20-22H,11-13,16-19H2,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYNYNVUIEKKBYDO-UHFFFAOYSA-L
MW1039.56 g/mol
LogP19.51
Rot. Bonds8

About CID 173088485

CID 173088485 (PubChem CID 173088485) has the molecular formula C64H80Cl2SiZr and a molecular weight of 1039.56 g/mol.

Molecular Properties

Compound NameCID 173088485
PubChem CID173088485
Molecular FormulaC64H80Cl2SiZr
Molecular Weight1039.56 g/mol
Exact Mass1036.45
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CCC[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C30H35.C4H10Si.2ClH.Zr/c2*1-29(2,3)26-9-7-24(8-10-26)27-6-4-5-25-14-23(15-28(25)27)19-30-16-20-11-21(17-30)13-22(12-20)18-30;1-3-4-5-2;;;/h2*4-10,14-15,20-22H,11-13,16-19H2,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYNYNVUIEKKBYDO-UHFFFAOYSA-L
XLogP19.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.56
LogP ≤ 519.51
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 173088115
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CID 173088105
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
CID 89464754
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CID 87476439
CID 173134162
CID 173134162
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173098186
CID 173098186
dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane
CID 89464676
CID 173088057
CID 173088057
CID 173246133
CID 173246133
CID 173098301
CID 173098301

Frequently Asked Questions

What is the IUPAC name of CID 173088485?
The IUPAC name of CID 173088485 (CID 173088485) is not available.
What is the SMILES notation for CID 173088485?
The canonical SMILES for CID 173088485 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CC6CC(CC(C6)C4)C5)cc23)cc1.CCC[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173088485?
The InChIKey is YNYNVUIEKKBYDO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H35.C4H10Si.2ClH.Zr/c2*1-29(2,3)26-9-7-24(8-10-26)27-6-4-5-25-14-23(15-28(25)27)19-30-16-20-11-21(17-30)13-22(12-20)18-30;1-3-4-5-2;;;/h2*4-10,14-15,20-22H,11-13,16-19H2,1-3H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088485?
CID 173088485 has a molecular weight of 1039.56 g/mol, XLogP of 19.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088485 is sourced from PubChem (CID 173088485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).