(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide

C31H27BrNO3P — CID 175410669

IUPAC(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide
SMILESO=P(C=C(c1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1.[Br-].c1cc[nH+]cc1
InChIInChI=1S/C26H21O3P.C5H5N.BrH/c27-30(28-24-17-9-3-10-18-24,29-25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23;1-2-4-6-5-3-1;/h1-21H;1-5H;1H
InChIKeyYSSULSRSQFJDFN-UHFFFAOYSA-N
MW572.44 g/mol
LogP4.93
Rot. Bonds7

About (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide

(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide (PubChem CID 175410669) has the molecular formula C31H27BrNO3P and a molecular weight of 572.44 g/mol. Its IUPAC name is (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide.

Molecular Properties

Compound Name(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide
PubChem CID175410669
Molecular FormulaC31H27BrNO3P
Molecular Weight572.44 g/mol
Exact Mass571.09
IUPAC Name(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide
SMILESO=P(C=C(c1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1.[Br-].c1cc[nH+]cc1
InChIInChI=1S/C26H21O3P.C5H5N.BrH/c27-30(28-24-17-9-3-10-18-24,29-25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23;1-2-4-6-5-3-1;/h1-21H;1-5H;1H
InChIKeyYSSULSRSQFJDFN-UHFFFAOYSA-N
XLogP4.93
TPSA49.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[(1Z,8Z)-9-diphenoxyphosphoryl-2,8-bis(phenylsulfanyl)nona-1,8-dienyl]-phenoxyphosphoryl]oxybenzene
CID 177417692
[[(Z)-3,3-dimethyl-2-phenylsulfanylbut-1-enyl]-phenoxyphosphoryl]oxybenzene
CID 11015409
diphenoxyphosphorylmethylidene(diphosphanyl)phosphane
CID 90711978
benzoyl phenyl phosphate
CID 21138904
(N-hydroxy-C-phenylcarbonimidoyl)-phenoxyphosphinic acid
CID 171773792
diphenyl hydrogen phosphate;dihydrate
CID 21115845
CID 131875092
CID 131875092
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
potassium diphenyl phosphate
CID 23671717
cesium diphenyl phosphate
CID 23664598
triphenyl phosphate;hydrate
CID 66881958

Frequently Asked Questions

What is the IUPAC name of (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide?
The IUPAC name of (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide (CID 175410669) is (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide.
What is the SMILES notation for (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide?
The canonical SMILES for (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide is O=P(C=C(c1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1.[Br-].c1cc[nH+]cc1.
What is the InChIKey of (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide?
The InChIKey is YSSULSRSQFJDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O3P.C5H5N.BrH/c27-30(28-24-17-9-3-10-18-24,29-25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23;1-2-4-6-5-3-1;/h1-21H;1-5H;1H.
What are the key properties of (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide?
(2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide has a molecular weight of 572.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenoxyphosphoryl-1-phenylethenyl)benzene;pyridin-1-ium;bromide is sourced from PubChem (CID 175410669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).