CID 173236773

C43H31HfSi- — CID 173236773

IUPAC—
SMILESC1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.[Hf].c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C31H21.C12H10Si.Hf/c1-4-10-23-20(7-1)13-15-26(23)29-18-17-27-25-12-6-3-9-22(25)19-30(27)31(29)28-16-14-21-8-2-5-11-24(21)28;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-19,26,28H;1-10H;/q-1;;
InChIKeyQOJKATVUXVZGDN-UHFFFAOYSA-N
MW754.30 g/mol
LogP9.37
Rot. Bonds4

About CID 173236773

CID 173236773 (PubChem CID 173236773) has the molecular formula C43H31HfSi- and a molecular weight of 754.30 g/mol.

Molecular Properties

Compound NameCID 173236773
PubChem CID173236773
Molecular FormulaC43H31HfSi-
Molecular Weight754.30 g/mol
Exact Mass755.17
IUPAC Name—
SMILESC1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.[Hf].c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C31H21.C12H10Si.Hf/c1-4-10-23-20(7-1)13-15-26(23)29-18-17-27-25-12-6-3-9-22(25)19-30(27)31(29)28-16-14-21-8-2-5-11-24(21)28;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-19,26,28H;1-10H;/q-1;;
InChIKeyQOJKATVUXVZGDN-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.30
LogP ≤ 59.37
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 173236773?
The IUPAC name of CID 173236773 (CID 173236773) is not available.
What is the SMILES notation for CID 173236773?
The canonical SMILES for CID 173236773 is C1=CC(c2ccc3c([cH-]c4ccccc43)c2C2C=Cc3ccccc32)c2ccccc21.[Hf].c1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 173236773?
The InChIKey is QOJKATVUXVZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21.C12H10Si.Hf/c1-4-10-23-20(7-1)13-15-26(23)29-18-17-27-25-12-6-3-9-22(25)19-30(27)31(29)28-16-14-21-8-2-5-11-24(21)28;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-19,26,28H;1-10H;/q-1;;.
What are the key properties of CID 173236773?
CID 173236773 has a molecular weight of 754.30 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173236773 is sourced from PubChem (CID 173236773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).