triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide

C33H42BrP — CID 162052139

IUPACtriphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide
SMILESCCCC1CCC2(CC1)CCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC2.[Br-]
InChIInChI=1S/C33H42P.BrH/c1-2-12-28-19-23-33(24-20-28)25-21-29(22-26-33)27-34(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;/h3-11,13-18,28-29H,2,12,19-27H2,1H3;1H/q+1;/p-1
InChIKeyYYRKSUMPGGRYEN-UHFFFAOYSA-M
MW549.58 g/mol
LogP5.15
Rot. Bonds7

About triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide

triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide (PubChem CID 162052139) has the molecular formula C33H42BrP and a molecular weight of 549.58 g/mol. Its IUPAC name is triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide.

Molecular Properties

Compound Nametriphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide
PubChem CID162052139
Molecular FormulaC33H42BrP
Molecular Weight549.58 g/mol
Exact Mass548.22
IUPAC Nametriphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide
SMILESCCCC1CCC2(CC1)CCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC2.[Br-]
InChIInChI=1S/C33H42P.BrH/c1-2-12-28-19-23-33(24-20-28)25-21-29(22-26-33)27-34(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;/h3-11,13-18,28-29H,2,12,19-27H2,1H3;1H/q+1;/p-1
InChIKeyYYRKSUMPGGRYEN-UHFFFAOYSA-M
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.15
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 triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide?
The IUPAC name of triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide (CID 162052139) is triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide.
What is the SMILES notation for triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide?
The canonical SMILES for triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide is CCCC1CCC2(CC1)CCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC2.[Br-].
What is the InChIKey of triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide?
The InChIKey is YYRKSUMPGGRYEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H42P.BrH/c1-2-12-28-19-23-33(24-20-28)25-21-29(22-26-33)27-34(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;/h3-11,13-18,28-29H,2,12,19-27H2,1H3;1H/q+1;/p-1.
What are the key properties of triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide?
triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide has a molecular weight of 549.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[(9-propylspiro[5.5]undecan-3-yl)methyl]phosphanium bromide is sourced from PubChem (CID 162052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).