1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene

C38H30F2O4P2 — CID 18983999

IUPAC1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene
SMILESO=P(COc1cccc(F)c1-c1c(F)cccc1OCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H30F2O4P2/c39-33-23-13-25-35(43-27-45(41,29-15-5-1-6-16-29)30-17-7-2-8-18-30)37(33)38-34(40)24-14-26-36(38)44-28-46(42,31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-26H,27-28H2
InChIKeyAFCJVTHAWCOLEY-UHFFFAOYSA-N
MW650.60 g/mol
LogP8.33
Rot. Bonds11

About 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene

1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene (PubChem CID 18983999) has the molecular formula C38H30F2O4P2 and a molecular weight of 650.60 g/mol. Its IUPAC name is 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene
PubChem CID18983999
Molecular FormulaC38H30F2O4P2
Molecular Weight650.60 g/mol
Exact Mass650.16
IUPAC Name1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene
SMILESO=P(COc1cccc(F)c1-c1c(F)cccc1OCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H30F2O4P2/c39-33-23-13-25-35(43-27-45(41,29-15-5-1-6-16-29)30-17-7-2-8-18-30)37(33)38-34(40)24-14-26-36(38)44-28-46(42,31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-26H,27-28H2
InChIKeyAFCJVTHAWCOLEY-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.60
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

R-(-)-1,13-Bis(diphenylphosphino)-7,8-dihydro-6H-dibenzo(f,h)(1,5)dioxonin
CID 10722198
Tris(2-methoxyphenyl)-[[4-[[4-[tris(2-methoxyphenyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide
CID 57342681
(S)-(-)-2,2'-Bis(diphenylphosphino)-6,6'-dimethoxy-1,1'-biphenyl
CID 4246603
(6,6'-Dimethoxy-2,2'-biphenyldiyl)bis(bis(3,5-bis(2-methyl-2-propanyl)phenyl)phosphine)
CID 10964351
(6,6'-Dimethoxy-2,2'-biphenyldiyl)bis[bis(3,5-dimethylphenyl)phosphine]
CID 11227787
(R)-2,2'-Bis(diphenylphosphino)-4,4',6,6'-tetramethoxy)-1,1'-biphenyl
CID 18706016
(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(bis(perfluorophenyl)phosphine)
CID 6426602
(R)-4,12-Bis(4-methoxyphenyl)-[2.2]-paracyclophane R-An-Phanephos
CID 59762669
(S)-(+)-2,2'-Bis[di(3,5-di-t-butyl-4-methoxyphenyl)phosphino]-6,6'-dimethoxy-1,1'-biphenyl
CID 11378383
[2-[2-Bis(3,4,5-trifluorophenyl)phosphanyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,4,5-trifluorophenyl)phosphane
CID 44138331
1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenylphosphine oxide]
CID 636077
Diacetato((R)-2,2'-bis(diphenylphosphino)-6,6'-dimethoxy-1,1'-biphenyl)ruthenium(II)
CID 171371490

Frequently Asked Questions

What is the IUPAC name of 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene?
The IUPAC name of 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene (CID 18983999) is 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene.
What is the SMILES notation for 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene?
The canonical SMILES for 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene is O=P(COc1cccc(F)c1-c1c(F)cccc1OCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene?
The InChIKey is AFCJVTHAWCOLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2O4P2/c39-33-23-13-25-35(43-27-45(41,29-15-5-1-6-16-29)30-17-7-2-8-18-30)37(33)38-34(40)24-14-26-36(38)44-28-46(42,31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-26H,27-28H2.
What are the key properties of 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene?
1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene has a molecular weight of 650.60 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diphenylphosphorylmethoxy)-2-[2-(diphenylphosphorylmethoxy)-6-fluorophenyl]-3-fluorobenzene is sourced from PubChem (CID 18983999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).