1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane

C28H30BrP — CID 134932687

IUPAC1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane
SMILESBrP(c1ccccc1)(c1ccccc1)(c1ccccc1)C1CC=C2CCCCC2C1
InChIInChI=1S/C28H30BrP/c29-30(25-14-4-1-5-15-25,26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-9,14-20,24,28H,10-13,21-22H2
InChIKeyJHDMHAANWSLRJH-UHFFFAOYSA-N
MW477.43 g/mol
LogP7.11
Rot. Bonds4

About 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane

1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane (PubChem CID 134932687) has the molecular formula C28H30BrP and a molecular weight of 477.43 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane
PubChem CID134932687
Molecular FormulaC28H30BrP
Molecular Weight477.43 g/mol
Exact Mass476.13
IUPAC Name1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane
SMILESBrP(c1ccccc1)(c1ccccc1)(c1ccccc1)C1CC=C2CCCCC2C1
InChIInChI=1S/C28H30BrP/c29-30(25-14-4-1-5-15-25,26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-9,14-20,24,28H,10-13,21-22H2
InChIKeyJHDMHAANWSLRJH-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane?
The IUPAC name of 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane (CID 134932687) is 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane.
What is the SMILES notation for 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane?
The canonical SMILES for 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane is BrP(c1ccccc1)(c1ccccc1)(c1ccccc1)C1CC=C2CCCCC2C1.
What is the InChIKey of 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane?
The InChIKey is JHDMHAANWSLRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrP/c29-30(25-14-4-1-5-15-25,26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-9,14-20,24,28H,10-13,21-22H2.
What are the key properties of 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane?
1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane has a molecular weight of 477.43 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl-bromo-triphenyl-λ5-phosphane is sourced from PubChem (CID 134932687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).