CID 173227716

C62H52Cl2Hf2N2Si2-6 — CID 173227716

IUPAC—
SMILES[Cl-].[Cl-].[Hf].[Hf].[NH-]c1ccccc1.[NH-]c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/2C13H9.2C12H11Si.2C6H6N.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*7-6-4-2-1-3-5-6;;;;/h2*1-5,7-8H,9H2;2*1-10,13H;2*1-5,7H;2*1H;;/q2*-1;;;2*-1;;;;/p-2
InChIKeyHMSYDHVHDMHVBZ-UHFFFAOYSA-L
MW1309.17 g/mol
LogP7.01
Rot. Bonds4

About CID 173227716

CID 173227716 (PubChem CID 173227716) has the molecular formula C62H52Cl2Hf2N2Si2-6 and a molecular weight of 1309.17 g/mol.

Molecular Properties

Compound NameCID 173227716
PubChem CID173227716
Molecular FormulaC62H52Cl2Hf2N2Si2-6
Molecular Weight1309.17 g/mol
Exact Mass1310.20
IUPAC Name—
SMILES[Cl-].[Cl-].[Hf].[Hf].[NH-]c1ccccc1.[NH-]c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/2C13H9.2C12H11Si.2C6H6N.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*7-6-4-2-1-3-5-6;;;;/h2*1-5,7-8H,9H2;2*1-10,13H;2*1-5,7H;2*1H;;/q2*-1;;;2*-1;;;;/p-2
InChIKeyHMSYDHVHDMHVBZ-UHFFFAOYSA-L
XLogP7.01
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.17
LogP ≤ 57.01
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 173097773
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CID 173226501
CID 173226501
CID 173187788
CID 173187788
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
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Frequently Asked Questions

What is the IUPAC name of CID 173227716?
The IUPAC name of CID 173227716 (CID 173227716) is not available.
What is the SMILES notation for CID 173227716?
The canonical SMILES for CID 173227716 is [Cl-].[Cl-].[Hf].[Hf].[NH-]c1ccccc1.[NH-]c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173227716?
The InChIKey is HMSYDHVHDMHVBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C12H11Si.2C6H6N.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*7-6-4-2-1-3-5-6;;;;/h2*1-5,7-8H,9H2;2*1-10,13H;2*1-5,7H;2*1H;;/q2*-1;;;2*-1;;;;/p-2.
What are the key properties of CID 173227716?
CID 173227716 has a molecular weight of 1309.17 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173227716 is sourced from PubChem (CID 173227716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).