1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene

C40H30BrFO5P2 — CID 175435759

IUPAC1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(F)=C(C=C(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C40H30BrFO5P2/c41-33-28-26-31(27-29-33)38(40(42)49(44,45-34-18-8-2-9-19-34)46-35-20-10-3-11-21-35)30-39(32-16-6-1-7-17-32)47-48(43,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-30H
InChIKeyNJFDVKNAYDZYHD-UHFFFAOYSA-N
MW751.53 g/mol
LogP11.43
Rot. Bonds12

About 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene

1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene (PubChem CID 175435759) has the molecular formula C40H30BrFO5P2 and a molecular weight of 751.53 g/mol. Its IUPAC name is 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene
PubChem CID175435759
Molecular FormulaC40H30BrFO5P2
Molecular Weight751.53 g/mol
Exact Mass750.07
IUPAC Name1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(F)=C(C=C(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C40H30BrFO5P2/c41-33-28-26-31(27-29-33)38(40(42)49(44,45-34-18-8-2-9-19-34)46-35-20-10-3-11-21-35)30-39(32-16-6-1-7-17-32)47-48(43,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-30H
InChIKeyNJFDVKNAYDZYHD-UHFFFAOYSA-N
XLogP11.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.53
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-diphenylphosphoryloxyprop-1-enyl]benzene
CID 12869462
(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one
CID 122401366
1-(4-bromophenyl)-2-diphenylphosphoryloxyethanone
CID 175041062
1-diphenylphosphoryloxy-4-fluorobenzene
CID 23234465
(E)-4-bis(4-methylphenoxy)phosphoryl-4-fluoro-1,3-diphenylbut-3-en-1-one
CID 175548493
1-diphenoxyphosphorylethylidene(triphenyl)-lambda5-phosphane
CID 621814
1,2-diphenylethenyl dihydrogen phosphate
CID 57178972
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
1-bromo-4-(1-fluoro-2-phenylethenyl)benzene
CID 154707764
N'-(4-bromobenzoyl)-3-(difluoromethoxy)benzohydrazide
CID 7945561
2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
CID 112721015
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene (CID 175435759) is 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene is O=P(Oc1ccccc1)(Oc1ccccc1)C(F)=C(C=C(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene?
The InChIKey is NJFDVKNAYDZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30BrFO5P2/c41-33-28-26-31(27-29-33)38(40(42)49(44,45-34-18-8-2-9-19-34)46-35-20-10-3-11-21-35)30-39(32-16-6-1-7-17-32)47-48(43,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-30H.
What are the key properties of 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene?
1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene has a molecular weight of 751.53 g/mol, XLogP of 11.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-diphenoxyphosphoryl-4-diphenylphosphoryloxy-1-fluoro-4-phenylbuta-1,3-dien-2-yl)benzene is sourced from PubChem (CID 175435759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).