9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

C20H33Br — CID 90966230

IUPAC9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESBrC1C2CCCCC2C(C2CCCCC2)C2CCCCC12
InChIInChI=1S/C20H33Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h14-20H,1-13H2
InChIKeyPXTSJCFBZQQKDE-UHFFFAOYSA-N
MW353.39 g/mol
LogP6.57
Rot. Bonds1

About 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (PubChem CID 90966230) has the molecular formula C20H33Br and a molecular weight of 353.39 g/mol. Its IUPAC name is 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.

Molecular Properties

Compound Name9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
PubChem CID90966230
Molecular FormulaC20H33Br
Molecular Weight353.39 g/mol
Exact Mass352.18
IUPAC Name9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESBrC1C2CCCCC2C(C2CCCCC2)C2CCCCC12
InChIInChI=1S/C20H33Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h14-20H,1-13H2
InChIKeyPXTSJCFBZQQKDE-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The IUPAC name of 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (CID 90966230) is 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.
What is the SMILES notation for 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The canonical SMILES for 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is BrC1C2CCCCC2C(C2CCCCC2)C2CCCCC12.
What is the InChIKey of 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The InChIKey is PXTSJCFBZQQKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h14-20H,1-13H2.
What are the key properties of 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene has a molecular weight of 353.39 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is sourced from PubChem (CID 90966230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).