CID 173222550

C37H38Cl2HfNSi — CID 173222550

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1[NH-].[Cl-].[Cl-].[Hf+4].[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H18N.C12H11Si.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h1-5,7-8H,9H2;5-9,13H,1-4H3;1-10,13H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCGFZOTAOPRCROD-UHFFFAOYSA-L
MW774.20 g/mol
LogP2.75
Rot. Bonds4

About CID 173222550

CID 173222550 (PubChem CID 173222550) has the molecular formula C37H38Cl2HfNSi and a molecular weight of 774.20 g/mol.

Molecular Properties

Compound NameCID 173222550
PubChem CID173222550
Molecular FormulaC37H38Cl2HfNSi
Molecular Weight774.20 g/mol
Exact Mass774.16
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1[NH-].[Cl-].[Cl-].[Hf+4].[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H18N.C12H11Si.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h1-5,7-8H,9H2;5-9,13H,1-4H3;1-10,13H;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCGFZOTAOPRCROD-UHFFFAOYSA-L
XLogP2.75
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.20
LogP ≤ 52.75
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 173222550?
The IUPAC name of CID 173222550 (CID 173222550) is not available.
What is the SMILES notation for CID 173222550?
The canonical SMILES for CID 173222550 is CC(C)c1cccc(C(C)C)c1[NH-].[Cl-].[Cl-].[Hf+4].[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173222550?
The InChIKey is CGFZOTAOPRCROD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H18N.C12H11Si.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h1-5,7-8H,9H2;5-9,13H,1-4H3;1-10,13H;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173222550?
CID 173222550 has a molecular weight of 774.20 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173222550 is sourced from PubChem (CID 173222550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).