CID 173226231

C68H64Cl2Hf2N2Si2-6 — CID 173226231

IUPAC—
SMILESCc1cc(C)c([NH-])c(C)c1.Cc1cc(C)c([NH-])c(C)c1.[Cl-].[Cl-].[Hf].[Hf].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/2C13H9.2C12H11Si.2C9H12N.2ClH.2Hf/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-4-7(2)9(10)8(3)5-6;;;;/h2*1-5,7-8H,9H2;2*1-10,13H;2*4-5,10H,1-3H3;2*1H;;/q2*-1;;;2*-1;;;;/p-2
InChIKeyBCVNGDTYSUMHEZ-UHFFFAOYSA-L
MW1393.33 g/mol
LogP8.86
Rot. Bonds4

About CID 173226231

CID 173226231 (PubChem CID 173226231) has the molecular formula C68H64Cl2Hf2N2Si2-6 and a molecular weight of 1393.33 g/mol.

Molecular Properties

Compound NameCID 173226231
PubChem CID173226231
Molecular FormulaC68H64Cl2Hf2N2Si2-6
Molecular Weight1393.33 g/mol
Exact Mass1394.29
IUPAC Name—
SMILESCc1cc(C)c([NH-])c(C)c1.Cc1cc(C)c([NH-])c(C)c1.[Cl-].[Cl-].[Hf].[Hf].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/2C13H9.2C12H11Si.2C9H12N.2ClH.2Hf/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-4-7(2)9(10)8(3)5-6;;;;/h2*1-5,7-8H,9H2;2*1-10,13H;2*4-5,10H,1-3H3;2*1H;;/q2*-1;;;2*-1;;;;/p-2
InChIKeyBCVNGDTYSUMHEZ-UHFFFAOYSA-L
XLogP8.86
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.33
LogP ≤ 58.86
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 173226231?
The IUPAC name of CID 173226231 (CID 173226231) is not available.
What is the SMILES notation for CID 173226231?
The canonical SMILES for CID 173226231 is Cc1cc(C)c([NH-])c(C)c1.Cc1cc(C)c([NH-])c(C)c1.[Cl-].[Cl-].[Hf].[Hf].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173226231?
The InChIKey is BCVNGDTYSUMHEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C12H11Si.2C9H12N.2ClH.2Hf/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-4-7(2)9(10)8(3)5-6;;;;/h2*1-5,7-8H,9H2;2*1-10,13H;2*4-5,10H,1-3H3;2*1H;;/q2*-1;;;2*-1;;;;/p-2.
What are the key properties of CID 173226231?
CID 173226231 has a molecular weight of 1393.33 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173226231 is sourced from PubChem (CID 173226231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).