1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium

C32H29BrP+ — CID 88627145

IUPAC1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium
SMILESCc1cc2ccc(C(C)[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Br)c2cc1C
InChIInChI=1S/C32H29BrP/c1-23-21-26-19-20-30(32(33)31(26)22-24(23)2)25(3)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,25H,1-3H3/q+1
InChIKeyYGHSKTGMJJSIOH-UHFFFAOYSA-N
MW524.46 g/mol
LogP8.27
Rot. Bonds5

About 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium

1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium (PubChem CID 88627145) has the molecular formula C32H29BrP+ and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium.

Molecular Properties

Compound Name1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium
PubChem CID88627145
Molecular FormulaC32H29BrP+
Molecular Weight524.46 g/mol
Exact Mass523.12
IUPAC Name1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium
SMILESCc1cc2ccc(C(C)[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Br)c2cc1C
InChIInChI=1S/C32H29BrP/c1-23-21-26-19-20-30(32(33)31(26)22-24(23)2)25(3)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,25H,1-3H3/q+1
InChIKeyYGHSKTGMJJSIOH-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium?
The IUPAC name of 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium (CID 88627145) is 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium.
What is the SMILES notation for 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium?
The canonical SMILES for 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium is Cc1cc2ccc(C(C)[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(Br)c2cc1C.
What is the InChIKey of 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium?
The InChIKey is YGHSKTGMJJSIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrP/c1-23-21-26-19-20-30(32(33)31(26)22-24(23)2)25(3)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,25H,1-3H3/q+1.
What are the key properties of 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium?
1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium has a molecular weight of 524.46 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium is sourced from PubChem (CID 88627145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).