cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane

C33H24NP — CID 123871170

IUPACcyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane
SMILESC1=CCC(P(c2ccccc2)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)nc2)C=C1
InChIInChI=1S/C33H24NP/c1-3-10-26(11-4-1)35(27-12-5-2-6-13-27)28-18-21-31(34-22-28)29-19-16-25-15-14-23-8-7-9-24-17-20-30(29)33(25)32(23)24/h1-12,14-22,27H,13H2
InChIKeySXFHGBOEMOQPJI-UHFFFAOYSA-N
MW465.54 g/mol
LogP7.96
Rot. Bonds4

About cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane

cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane (PubChem CID 123871170) has the molecular formula C33H24NP and a molecular weight of 465.54 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane
PubChem CID123871170
Molecular FormulaC33H24NP
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Namecyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane
SMILESC1=CCC(P(c2ccccc2)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)nc2)C=C1
InChIInChI=1S/C33H24NP/c1-3-10-26(11-4-1)35(27-12-5-2-6-13-27)28-18-21-31(34-22-28)29-19-16-25-15-14-23-8-7-9-24-17-20-30(29)33(25)32(23)24/h1-12,14-22,27H,13H2
InChIKeySXFHGBOEMOQPJI-UHFFFAOYSA-N
XLogP7.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

cyclohexa-2,4-dien-1-yl(diphenyl)phosphane
CID 4298218
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
1,8-di(pyren-1-yl)pyrene
CID 58915622
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
3-pyren-1-yl-2H-azirine
CID 122207976
methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium chloride
CID 159113446
methyl-diphenyl-(2-pyren-1-ylphenyl)phosphanium bromide
CID 162205661
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane?
The IUPAC name of cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane (CID 123871170) is cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane?
The canonical SMILES for cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane is C1=CCC(P(c2ccccc2)c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)nc2)C=C1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane?
The InChIKey is SXFHGBOEMOQPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24NP/c1-3-10-26(11-4-1)35(27-12-5-2-6-13-27)28-18-21-31(34-22-28)29-19-16-25-15-14-23-8-7-9-24-17-20-30(29)33(25)32(23)24/h1-12,14-22,27H,13H2.
What are the key properties of cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane?
cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane has a molecular weight of 465.54 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl-phenyl-(6-pyren-1-yl-3-pyridinyl)phosphane is sourced from PubChem (CID 123871170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).