tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane

C54H39P — CID 58942116

IUPACtris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane
SMILESC(=C/c1cccc2ccccc12)\c1ccc(P(c2ccc(/C=C/c3cccc4ccccc34)cc2)c2ccc(/C=C/c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C54H39P/c1-4-19-52-43(10-1)13-7-16-46(52)31-22-40-25-34-49(35-26-40)55(50-36-27-41(28-37-50)23-32-47-17-8-14-44-11-2-5-20-53(44)47)51-38-29-42(30-39-51)24-33-48-18-9-15-45-12-3-6-21-54(45)48/h1-39H/b31-22+,32-23+,33-24+
InChIKeyFOCJQMLUKNJJOU-IJIICWQTSA-N
MW718.88 g/mol
LogP13.42
Rot. Bonds9

About tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane

tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane (PubChem CID 58942116) has the molecular formula C54H39P and a molecular weight of 718.88 g/mol. Its IUPAC name is tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane.

Molecular Properties

Compound Nametris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane
PubChem CID58942116
Molecular FormulaC54H39P
Molecular Weight718.88 g/mol
Exact Mass718.28
IUPAC Nametris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane
SMILESC(=C/c1cccc2ccccc12)\c1ccc(P(c2ccc(/C=C/c3cccc4ccccc34)cc2)c2ccc(/C=C/c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C54H39P/c1-4-19-52-43(10-1)13-7-16-46(52)31-22-40-25-34-49(35-26-40)55(50-36-27-41(28-37-50)23-32-47-17-8-14-44-11-2-5-20-53(44)47)51-38-29-42(30-39-51)24-33-48-18-9-15-45-12-3-6-21-54(45)48/h1-39H/b31-22+,32-23+,33-24+
InChIKeyFOCJQMLUKNJJOU-IJIICWQTSA-N
XLogP13.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane?
The IUPAC name of tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane (CID 58942116) is tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane.
What is the SMILES notation for tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane?
The canonical SMILES for tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane is C(=C/c1cccc2ccccc12)\c1ccc(P(c2ccc(/C=C/c3cccc4ccccc34)cc2)c2ccc(/C=C/c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane?
The InChIKey is FOCJQMLUKNJJOU-IJIICWQTSA-N. The full InChI is InChI=1S/C54H39P/c1-4-19-52-43(10-1)13-7-16-46(52)31-22-40-25-34-49(35-26-40)55(50-36-27-41(28-37-50)23-32-47-17-8-14-44-11-2-5-20-53(44)47)51-38-29-42(30-39-51)24-33-48-18-9-15-45-12-3-6-21-54(45)48/h1-39H/b31-22+,32-23+,33-24+.
What are the key properties of tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane?
tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane has a molecular weight of 718.88 g/mol, XLogP of 13.42, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane is sourced from PubChem (CID 58942116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).