CID 140645420

C32H30SiZr-4 — CID 140645420

IUPAC—
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2c[cH-]c3ccccc23)cc1
InChIInChI=1S/C15H13.C15H11.2CH3.Si.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;;/h3-9H,1-2H3;1-11H;2*1H3;;/q4*-1;;
InChIKeyHMVCZPIOKPQSSV-UHFFFAOYSA-N
MW533.90 g/mol
LogP9.07
Rot. Bonds1

About CID 140645420

CID 140645420 (PubChem CID 140645420) has the molecular formula C32H30SiZr-4 and a molecular weight of 533.90 g/mol.

Molecular Properties

Compound NameCID 140645420
PubChem CID140645420
Molecular FormulaC32H30SiZr-4
Molecular Weight533.90 g/mol
Exact Mass532.12
IUPAC Name—
SMILESCc1ccc2c(c1)[cH-]c1cc(C)ccc12.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2c[cH-]c3ccccc23)cc1
InChIInChI=1S/C15H13.C15H11.2CH3.Si.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;;/h3-9H,1-2H3;1-11H;2*1H3;;/q4*-1;;
InChIKeyHMVCZPIOKPQSSV-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.90
LogP ≤ 59.07
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 140645420?
The IUPAC name of CID 140645420 (CID 140645420) is not available.
What is the SMILES notation for CID 140645420?
The canonical SMILES for CID 140645420 is Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2c[cH-]c3ccccc23)cc1.
What is the InChIKey of CID 140645420?
The InChIKey is HMVCZPIOKPQSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13.C15H11.2CH3.Si.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;;/h3-9H,1-2H3;1-11H;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645420?
CID 140645420 has a molecular weight of 533.90 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645420 is sourced from PubChem (CID 140645420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).