CID 87477614

C62H79Cl2F3Si3Zr-4 — CID 87477614

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H35Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-30(2,3)26-9-7-22(8-10-26)27-6-4-5-23-12-21(18-29(23)27)17-28-24-13-19-11-20(15-24)16-25(28)14-19;1-2-3(4,5)6;;;;;/h2*4-10,12,18-20,24-25,28H,11,13-17H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyOOWVVNNMWHPTAG-UHFFFAOYSA-N
MW1127.70 g/mol
LogP17.45
Rot. Bonds8

About CID 87477614

CID 87477614 (PubChem CID 87477614) has the molecular formula C62H79Cl2F3Si3Zr-4 and a molecular weight of 1127.70 g/mol.

Molecular Properties

Compound NameCID 87477614
PubChem CID87477614
Molecular FormulaC62H79Cl2F3Si3Zr-4
Molecular Weight1127.70 g/mol
Exact Mass1124.39
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C29H35Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-30(2,3)26-9-7-22(8-10-26)27-6-4-5-23-12-21(18-29(23)27)17-28-24-13-19-11-20(15-24)16-25(28)14-19;1-2-3(4,5)6;;;;;/h2*4-10,12,18-20,24-25,28H,11,13-17H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyOOWVVNNMWHPTAG-UHFFFAOYSA-N
XLogP17.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.70
LogP ≤ 517.45
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 87477614?
The IUPAC name of CID 87477614 (CID 87477614) is not available.
What is the SMILES notation for CID 87477614?
The canonical SMILES for CID 87477614 is C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)cc1.C[Si](C)(C)c1ccc(-c2cccc3[cH-]c(CC4C5CC6CC(C5)CC4C6)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87477614?
The InChIKey is OOWVVNNMWHPTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H35Si.C3H4F3.CH3.2ClH.Si.Zr/c2*1-30(2,3)26-9-7-22(8-10-26)27-6-4-5-23-12-21(18-29(23)27)17-28-24-13-19-11-20(15-24)16-25(28)14-19;1-2-3(4,5)6;;;;;/h2*4-10,12,18-20,24-25,28H,11,13-17H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87477614?
CID 87477614 has a molecular weight of 1127.70 g/mol, XLogP of 17.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87477614 is sourced from PubChem (CID 87477614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).