CID 87474134

C50H59Cl2F3SiZr-4 — CID 87474134

IUPAC—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C23H25.C3H4F3.CH3.2ClH.Si.Zr/c2*1-16-10-17(2)12-21(11-16)22-9-5-8-20-14-19(15-23(20)22)13-18-6-3-4-7-18;1-2-3(4,5)6;;;;;/h2*5,8-12,14-15,18H,3-4,6-7,13H2,1-2H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyPKBWCJLGRDHYOX-UHFFFAOYSA-N
MW907.23 g/mol
LogP15.83
Rot. Bonds6

About CID 87474134

CID 87474134 (PubChem CID 87474134) has the molecular formula C50H59Cl2F3SiZr-4 and a molecular weight of 907.23 g/mol.

Molecular Properties

Compound NameCID 87474134
PubChem CID87474134
Molecular FormulaC50H59Cl2F3SiZr-4
Molecular Weight907.23 g/mol
Exact Mass904.28
IUPAC Name—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C23H25.C3H4F3.CH3.2ClH.Si.Zr/c2*1-16-10-17(2)12-21(11-16)22-9-5-8-20-14-19(15-23(20)22)13-18-6-3-4-7-18;1-2-3(4,5)6;;;;;/h2*5,8-12,14-15,18H,3-4,6-7,13H2,1-2H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyPKBWCJLGRDHYOX-UHFFFAOYSA-N
XLogP15.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.23
LogP ≤ 515.83
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 87474134?
The IUPAC name of CID 87474134 (CID 87474134) is not available.
What is the SMILES notation for CID 87474134?
The canonical SMILES for CID 87474134 is Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)c1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87474134?
The InChIKey is PKBWCJLGRDHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25.C3H4F3.CH3.2ClH.Si.Zr/c2*1-16-10-17(2)12-21(11-16)22-9-5-8-20-14-19(15-23(20)22)13-18-6-3-4-7-18;1-2-3(4,5)6;;;;;/h2*5,8-12,14-15,18H,3-4,6-7,13H2,1-2H3;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87474134?
CID 87474134 has a molecular weight of 907.23 g/mol, XLogP of 15.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87474134 is sourced from PubChem (CID 87474134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).