CID 173190017

C56H57HfSi-3 — CID 173190017

IUPAC—
SMILESCCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.[Hf].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.Hf/c2*1-5-6-8-18-13-19-9-7-10-21(22(19)14-18)20-12-11-15(2)16(3)17(20)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*7,9-14H,5-6,8H2,1-4H3;1-7H;/q3*-1;
InChIKeyVODYVHCAZGZDEB-UHFFFAOYSA-N
MW936.65 g/mol
LogP14.11
Rot. Bonds8

About CID 173190017

CID 173190017 (PubChem CID 173190017) has the molecular formula C56H57HfSi-3 and a molecular weight of 936.65 g/mol.

Molecular Properties

Compound NameCID 173190017
PubChem CID173190017
Molecular FormulaC56H57HfSi-3
Molecular Weight936.65 g/mol
Exact Mass937.37
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.[Hf].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C22H25.C12H7Si.Hf/c2*1-5-6-8-18-13-19-9-7-10-21(22(19)14-18)20-12-11-15(2)16(3)17(20)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*7,9-14H,5-6,8H2,1-4H3;1-7H;/q3*-1;
InChIKeyVODYVHCAZGZDEB-UHFFFAOYSA-N
XLogP14.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.65
LogP ≤ 514.11
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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Related Compounds

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CID 87866700
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CID 87703296
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CID 173189980
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CID 173230094
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Frequently Asked Questions

What is the IUPAC name of CID 173190017?
The IUPAC name of CID 173190017 (CID 173190017) is not available.
What is the SMILES notation for CID 173190017?
The canonical SMILES for CID 173190017 is CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(C)c(C)c3C)cccc2[cH-]1.[Hf].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173190017?
The InChIKey is VODYVHCAZGZDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25.C12H7Si.Hf/c2*1-5-6-8-18-13-19-9-7-10-21(22(19)14-18)20-12-11-15(2)16(3)17(20)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*7,9-14H,5-6,8H2,1-4H3;1-7H;/q3*-1;.
What are the key properties of CID 173190017?
CID 173190017 has a molecular weight of 936.65 g/mol, XLogP of 14.11, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190017 is sourced from PubChem (CID 173190017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).