triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium

C38H30P+ — CID 51041264

IUPACtriphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium
SMILESCC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H30P/c1-28(20-21-29-22-23-32-25-24-30-12-11-13-31-26-27-36(29)38(32)37(30)31)39(33-14-5-2-6-15-33,34-16-7-3-8-17-34)35-18-9-4-10-19-35/h2-28H,1H3/q+1/b21-20+
InChIKeyWQHWQAZYCKQSPS-QZQOTICOSA-N
MW517.63 g/mol
LogP8.98
Rot. Bonds6

About triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium

triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium (PubChem CID 51041264) has the molecular formula C38H30P+ and a molecular weight of 517.63 g/mol. Its IUPAC name is triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium
PubChem CID51041264
Molecular FormulaC38H30P+
Molecular Weight517.63 g/mol
Exact Mass517.21
IUPAC Nametriphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium
SMILESCC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H30P/c1-28(20-21-29-22-23-32-25-24-30-12-11-13-31-26-27-36(29)38(32)37(30)31)39(33-14-5-2-6-15-33,34-16-7-3-8-17-34)35-18-9-4-10-19-35/h2-28H,1H3/q+1/b21-20+
InChIKeyWQHWQAZYCKQSPS-QZQOTICOSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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pent-3-en-2-yl(triphenyl)phosphanium
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CID 57458952
methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium bromide
CID 162205661
methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium chloride
CID 159113446
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
4-[(E)-2-pyren-1-ylethenyl]-2-[2-[2-[4-[(E)-2-pyren-1-ylethenyl]-2-pyridinyl]phenyl]phenyl]pyridine
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2-[2-[(E)-2-pyren-1-ylethenyl]phenyl]pyridine
CID 138968741

Frequently Asked Questions

What is the IUPAC name of triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium?
The IUPAC name of triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium (CID 51041264) is triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium.
What is the SMILES notation for triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium?
The canonical SMILES for triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium is CC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium?
The InChIKey is WQHWQAZYCKQSPS-QZQOTICOSA-N. The full InChI is InChI=1S/C38H30P/c1-28(20-21-29-22-23-32-25-24-30-12-11-13-31-26-27-36(29)38(32)37(30)31)39(33-14-5-2-6-15-33,34-16-7-3-8-17-34)35-18-9-4-10-19-35/h2-28H,1H3/q+1/b21-20+.
What are the key properties of triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium?
triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium has a molecular weight of 517.63 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium is sourced from PubChem (CID 51041264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).