CID 173190211

C70H57SiZr — CID 173190211

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H25.C12H7Si.Zr/c2*1-29(2,3)22-18-21-12-9-17-27(28(21)19-22)26-15-7-6-14-25(26)24-16-8-11-20-10-4-5-13-23(20)24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*4-19H,1-3H3;1-7H;/q3*-1;+3
InChIKeyBIGWSTBKSZQXLP-UHFFFAOYSA-N
MW1017.54 g/mol
LogP17.81
Rot. Bonds4

About CID 173190211

CID 173190211 (PubChem CID 173190211) has the molecular formula C70H57SiZr and a molecular weight of 1017.54 g/mol.

Molecular Properties

Compound NameCID 173190211
PubChem CID173190211
Molecular FormulaC70H57SiZr
Molecular Weight1017.54 g/mol
Exact Mass1015.33
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C29H25.C12H7Si.Zr/c2*1-29(2,3)22-18-21-12-9-17-27(28(21)19-22)26-15-7-6-14-25(26)24-16-8-11-20-10-4-5-13-23(20)24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*4-19H,1-3H3;1-7H;/q3*-1;+3
InChIKeyBIGWSTBKSZQXLP-UHFFFAOYSA-N
XLogP17.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.54
LogP ≤ 517.81
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 173190211?
The IUPAC name of CID 173190211 (CID 173190211) is not available.
What is the SMILES notation for CID 173190211?
The canonical SMILES for CID 173190211 is CC(C)(C)c1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3-c3cccc4ccccc34)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173190211?
The InChIKey is BIGWSTBKSZQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25.C12H7Si.Zr/c2*1-29(2,3)22-18-21-12-9-17-27(28(21)19-22)26-15-7-6-14-25(26)24-16-8-11-20-10-4-5-13-23(20)24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*4-19H,1-3H3;1-7H;/q3*-1;+3.
What are the key properties of CID 173190211?
CID 173190211 has a molecular weight of 1017.54 g/mol, XLogP of 17.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190211 is sourced from PubChem (CID 173190211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).