CID 140555224

C58H64SiZr-4 — CID 140555224

IUPAC—
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C(C)C)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C(C)C)cc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C28H29.2CH3.Si.Zr/c2*1-17(2)22-15-27-25(23-11-18(3)9-19(4)12-23)7-8-26(28(27)16-22)24-13-20(5)10-21(6)14-24;;;;/h2*7-17H,1-6H3;2*1H3;;/q4*-1;;
InChIKeyKGTCKONPNLYYIQ-UHFFFAOYSA-N
MW880.46 g/mol
LogP17.02
Rot. Bonds6

About CID 140555224

CID 140555224 (PubChem CID 140555224) has the molecular formula C58H64SiZr-4 and a molecular weight of 880.46 g/mol.

Molecular Properties

Compound NameCID 140555224
PubChem CID140555224
Molecular FormulaC58H64SiZr-4
Molecular Weight880.46 g/mol
Exact Mass878.38
IUPAC Name—
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C(C)C)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C(C)C)cc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C28H29.2CH3.Si.Zr/c2*1-17(2)22-15-27-25(23-11-18(3)9-19(4)12-23)7-8-26(28(27)16-22)24-13-20(5)10-21(6)14-24;;;;/h2*7-17H,1-6H3;2*1H3;;/q4*-1;;
InChIKeyKGTCKONPNLYYIQ-UHFFFAOYSA-N
XLogP17.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.46
LogP ≤ 517.02
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 140555224?
The IUPAC name of CID 140555224 (CID 140555224) is not available.
What is the SMILES notation for CID 140555224?
The canonical SMILES for CID 140555224 is Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C(C)C)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C(C)C)cc23)c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140555224?
The InChIKey is KGTCKONPNLYYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29.2CH3.Si.Zr/c2*1-17(2)22-15-27-25(23-11-18(3)9-19(4)12-23)7-8-26(28(27)16-22)24-13-20(5)10-21(6)14-24;;;;/h2*7-17H,1-6H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140555224?
CID 140555224 has a molecular weight of 880.46 g/mol, XLogP of 17.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140555224 is sourced from PubChem (CID 140555224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).