6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide

C34H26FO4P — CID 59523792

IUPAC6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1cc(P2(=O)Oc3ccc(-c4ccccc4)cc3-c3ccccc32)c(OC)cc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C34H26FO4P/c1-37-31-22-34(32(38-2)21-26(31)15-12-23-13-17-27(35)18-14-23)40(36)33-11-7-6-10-28(33)29-20-25(16-19-30(29)39-40)24-8-4-3-5-9-24/h3-22H,1-2H3/b15-12+
InChIKeyDXHXKMIMSJAQAH-NTCAYCPXSA-N
MW548.55 g/mol
LogP7.97
Rot. Bonds6

About 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide

6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 59523792) has the molecular formula C34H26FO4P and a molecular weight of 548.55 g/mol. Its IUPAC name is 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID59523792
Molecular FormulaC34H26FO4P
Molecular Weight548.55 g/mol
Exact Mass548.16
IUPAC Name6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1cc(P2(=O)Oc3ccc(-c4ccccc4)cc3-c3ccccc32)c(OC)cc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C34H26FO4P/c1-37-31-22-34(32(38-2)21-26(31)15-12-23-13-17-27(35)18-14-23)40(36)33-11-7-6-10-28(33)29-20-25(16-19-30(29)39-40)24-8-4-3-5-9-24/h3-22H,1-2H3/b15-12+
InChIKeyDXHXKMIMSJAQAH-NTCAYCPXSA-N
XLogP7.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide (CID 59523792) is 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide is COc1cc(P2(=O)Oc3ccc(-c4ccccc4)cc3-c3ccccc32)c(OC)cc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is DXHXKMIMSJAQAH-NTCAYCPXSA-N. The full InChI is InChI=1S/C34H26FO4P/c1-37-31-22-34(32(38-2)21-26(31)15-12-23-13-17-27(35)18-14-23)40(36)33-11-7-6-10-28(33)29-20-25(16-19-30(29)39-40)24-8-4-3-5-9-24/h3-22H,1-2H3/b15-12+.
What are the key properties of 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 548.55 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]-2-phenylbenzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 59523792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).