CID 140688766

C46H44O2SiZr-4 — CID 140688766

IUPAC—
SMILESCc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H19O.2CH3.Si.Zr/c2*1-14-11-18-12-19(21-10-9-15(2)23-21)13-20(18)22(16(14)3)17-7-5-4-6-8-17;;;;/h2*4-13H,1-3H3;2*1H3;;/q4*-1;;
InChIKeyCFUKVBRMKNEJFO-UHFFFAOYSA-N
MW748.17 g/mol
LogP13.34
Rot. Bonds4

About CID 140688766

CID 140688766 (PubChem CID 140688766) has the molecular formula C46H44O2SiZr-4 and a molecular weight of 748.17 g/mol.

Molecular Properties

Compound NameCID 140688766
PubChem CID140688766
Molecular FormulaC46H44O2SiZr-4
Molecular Weight748.17 g/mol
Exact Mass746.22
IUPAC Name—
SMILESCc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H19O.2CH3.Si.Zr/c2*1-14-11-18-12-19(21-10-9-15(2)23-21)13-20(18)22(16(14)3)17-7-5-4-6-8-17;;;;/h2*4-13H,1-3H3;2*1H3;;/q4*-1;;
InChIKeyCFUKVBRMKNEJFO-UHFFFAOYSA-N
XLogP13.34
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.17
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of CID 140688766?
The IUPAC name of CID 140688766 (CID 140688766) is not available.
What is the SMILES notation for CID 140688766?
The canonical SMILES for CID 140688766 is Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccccc4)c(C)c(C)cc3[cH-]2)o1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140688766?
The InChIKey is CFUKVBRMKNEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19O.2CH3.Si.Zr/c2*1-14-11-18-12-19(21-10-9-15(2)23-21)13-20(18)22(16(14)3)17-7-5-4-6-8-17;;;;/h2*4-13H,1-3H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140688766?
CID 140688766 has a molecular weight of 748.17 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140688766 is sourced from PubChem (CID 140688766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).