CID 173269353

C37H42HfNSi-2 — CID 173269353

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.[Hf].[NH-]C1CCC1.c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C12H10.C9H13.C4H8N.Hf/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;5-4-2-1-3-4;/h1-10,13H;1-10H;6H,1-4H3;4-5H,1-3H2;/q;;2*-1;
InChIKeyCYJGHNHZHXYVQO-UHFFFAOYSA-N
MW707.33 g/mol
LogP8.74
Rot. Bonds3

About CID 173269353

CID 173269353 (PubChem CID 173269353) has the molecular formula C37H42HfNSi-2 and a molecular weight of 707.33 g/mol.

Molecular Properties

Compound NameCID 173269353
PubChem CID173269353
Molecular FormulaC37H42HfNSi-2
Molecular Weight707.33 g/mol
Exact Mass708.26
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.[Hf].[NH-]C1CCC1.c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C12H11Si.C12H10.C9H13.C4H8N.Hf/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;5-4-2-1-3-4;/h1-10,13H;1-10H;6H,1-4H3;4-5H,1-3H2;/q;;2*-1;
InChIKeyCYJGHNHZHXYVQO-UHFFFAOYSA-N
XLogP8.74
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.33
LogP ≤ 58.74
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

CID 173269010
CID 173269010
CID 173269012
CID 173269012
CID 173198594
CID 173198594
CID 173269338
CID 173269338
CID 173226866
CID 173226866
CID 173249214
CID 173249214
CID 173180096
CID 173180096
CID 173180083
CID 173180083
CID 173222290
CID 173222290
CID 174442586
CID 174442586
CID 173068076
CID 173068076
bis([methyl(phenyl)silylidene]hafnium(2+));tetrakis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride
CID 173134555

Frequently Asked Questions

What is the IUPAC name of CID 173269353?
The IUPAC name of CID 173269353 (CID 173269353) is not available.
What is the SMILES notation for CID 173269353?
The canonical SMILES for CID 173269353 is CC1=[C-]C(C)C(C)=C1C.[Hf].[NH-]C1CCC1.c1ccc(-c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173269353?
The InChIKey is CYJGHNHZHXYVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Si.C12H10.C9H13.C4H8N.Hf/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-5-7(2)9(4)8(6)3;5-4-2-1-3-4;/h1-10,13H;1-10H;6H,1-4H3;4-5H,1-3H2;/q;;2*-1;.
What are the key properties of CID 173269353?
CID 173269353 has a molecular weight of 707.33 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173269353 is sourced from PubChem (CID 173269353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).