CID 173190314

C60H49SiZr — CID 173190314

IUPAC—
SMILESCC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H21.C12H7Si.Zr/c2*1-17(2)21-12-6-7-13-22(21)23-14-8-11-19-15-20(16-24(19)23)18-9-4-3-5-10-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*3-17H,1-2H3;1-7H;/q3*-1;+3
InChIKeyKECCVXJAZZUDLS-UHFFFAOYSA-N
MW889.36 g/mol
LogP15.15
Rot. Bonds6

About CID 173190314

CID 173190314 (PubChem CID 173190314) has the molecular formula C60H49SiZr and a molecular weight of 889.36 g/mol.

Molecular Properties

Compound NameCID 173190314
PubChem CID173190314
Molecular FormulaC60H49SiZr
Molecular Weight889.36 g/mol
Exact Mass887.27
IUPAC Name—
SMILESCC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H21.C12H7Si.Zr/c2*1-17(2)21-12-6-7-13-22(21)23-14-8-11-19-15-20(16-24(19)23)18-9-4-3-5-10-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*3-17H,1-2H3;1-7H;/q3*-1;+3
InChIKeyKECCVXJAZZUDLS-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.36
LogP ≤ 515.15
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 173190314?
The IUPAC name of CID 173190314 (CID 173190314) is not available.
What is the SMILES notation for CID 173190314?
The canonical SMILES for CID 173190314 is CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.CC(C)c1ccccc1-c1cccc2[cH-]c(-c3ccccc3)cc12.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173190314?
The InChIKey is KECCVXJAZZUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21.C12H7Si.Zr/c2*1-17(2)21-12-6-7-13-22(21)23-14-8-11-19-15-20(16-24(19)23)18-9-4-3-5-10-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*3-17H,1-2H3;1-7H;/q3*-1;+3.
What are the key properties of CID 173190314?
CID 173190314 has a molecular weight of 889.36 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190314 is sourced from PubChem (CID 173190314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).