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

C39H30N3P — CID 58942141

IUPACtris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane
SMILESC(=C/c1ccc(P(c2ccc(/C=C/c3ccncc3)cc2)c2ccc(/C=C/c3ccncc3)cc2)cc1)\c1ccncc1
InChIInChI=1S/C39H30N3P/c1(4-34-19-25-40-26-20-34)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)2-5-35-21-27-41-28-22-35)39-17-11-33(12-18-39)3-6-36-23-29-42-30-24-36/h1-30H/b4-1+,5-2+,6-3+
InChIKeyPNHYDASMFHXAIV-GZDDRBCLSA-N
MW571.66 g/mol
LogP8.14
Rot. Bonds9

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

tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane (PubChem CID 58942141) has the molecular formula C39H30N3P and a molecular weight of 571.66 g/mol. Its IUPAC name is tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane.

Molecular Properties

Compound Nametris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane
PubChem CID58942141
Molecular FormulaC39H30N3P
Molecular Weight571.66 g/mol
Exact Mass571.22
IUPAC Nametris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane
SMILESC(=C/c1ccc(P(c2ccc(/C=C/c3ccncc3)cc2)c2ccc(/C=C/c3ccncc3)cc2)cc1)\c1ccncc1
InChIInChI=1S/C39H30N3P/c1(4-34-19-25-40-26-20-34)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)2-5-35-21-27-41-28-22-35)39-17-11-33(12-18-39)3-6-36-23-29-42-30-24-36/h1-30H/b4-1+,5-2+,6-3+
InChIKeyPNHYDASMFHXAIV-GZDDRBCLSA-N
XLogP8.14
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane?
The IUPAC name of tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane (CID 58942141) is tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane.
What is the SMILES notation for tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane?
The canonical SMILES for tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane is C(=C/c1ccc(P(c2ccc(/C=C/c3ccncc3)cc2)c2ccc(/C=C/c3ccncc3)cc2)cc1)\c1ccncc1.
What is the InChIKey of tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane?
The InChIKey is PNHYDASMFHXAIV-GZDDRBCLSA-N. The full InChI is InChI=1S/C39H30N3P/c1(4-34-19-25-40-26-20-34)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)2-5-35-21-27-41-28-22-35)39-17-11-33(12-18-39)3-6-36-23-29-42-30-24-36/h1-30H/b4-1+,5-2+,6-3+.
What are the key properties of tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane?
tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane has a molecular weight of 571.66 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[(E)-2-pyridin-4-ylethenyl]phenyl]phosphane is sourced from PubChem (CID 58942141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).