CID 169426406

C54H72B2 — CID 169426406

IUPAC—
SMILESC1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.[B].[B]
InChIInChI=1S/6C9H12.2B/c6*1-5-2-7-4-8-3-6(1)9(5,7)8;;/h6*5-8H,1-4H2;;
InChIKeySIMOGSLPKAKPLT-UHFFFAOYSA-N
MW742.79 g/mol
LogP11.55
Rot. Bonds

About CID 169426406

CID 169426406 (PubChem CID 169426406) has the molecular formula C54H72B2 and a molecular weight of 742.79 g/mol.

Molecular Properties

Compound NameCID 169426406
PubChem CID169426406
Molecular FormulaC54H72B2
Molecular Weight742.79 g/mol
Exact Mass742.58
IUPAC Name—
SMILESC1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.[B].[B]
InChIInChI=1S/6C9H12.2B/c6*1-5-2-7-4-8-3-6(1)9(5,7)8;;/h6*5-8H,1-4H2;;
InChIKeySIMOGSLPKAKPLT-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.79
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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2,7-dibromotetracyclo[6.2.1.13,6.02,7]dodecane
CID 12649566
decacyclo[9.9.1.02,5.03,20.04,7.06,9.013,16.015,18.017,21.019,21]henicosane
CID 54238278
2,2-dimethyladamantane;ethane
CID 91483373
(1R,5R)-6,6-dimethylbicyclo[3.1.1]heptane
CID 91146278
4-[2-(4-hydroxy-3-methylcyclohexyl)-2-adamantyl]-2-methylcyclohexan-1-ol
CID 139983531
11,11-dimethyltetracyclo[5.3.1.03,9.05,9]undecane
CID 162243036
2,5-diazabicyclo[4.1.1]octane
CID 84762047
tetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarbonitrile
CID 139970843
2,6-bis(aminomethyl)adamantane-2,6-diol
CID 607158
2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
CID 102113359

Frequently Asked Questions

What is the IUPAC name of CID 169426406?
The IUPAC name of CID 169426406 (CID 169426406) is not available.
What is the SMILES notation for CID 169426406?
The canonical SMILES for CID 169426406 is C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.C1C2CC3CC4CC1C234.[B].[B].
What is the InChIKey of CID 169426406?
The InChIKey is SIMOGSLPKAKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H12.2B/c6*1-5-2-7-4-8-3-6(1)9(5,7)8;;/h6*5-8H,1-4H2;;.
What are the key properties of CID 169426406?
CID 169426406 has a molecular weight of 742.79 g/mol, XLogP of 11.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169426406 is sourced from PubChem (CID 169426406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).