1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene

C40H29BrO3P2 — CID 132507224

IUPAC1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene
SMILESO=P(C(=C1OC(c2ccc(Br)cc2)=Cc2ccccc21)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H29BrO3P2/c41-32-27-25-30(26-28-32)38-29-31-15-13-14-24-37(31)39(44-38)40(45(42,33-16-5-1-6-17-33)34-18-7-2-8-19-34)46(43,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-29H
InChIKeyQOIJLXBCTUCQBM-UHFFFAOYSA-N
MW699.52 g/mol
LogP9.63
Rot. Bonds7

About 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene

1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene (PubChem CID 132507224) has the molecular formula C40H29BrO3P2 and a molecular weight of 699.52 g/mol. Its IUPAC name is 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene.

Molecular Properties

Compound Name1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene
PubChem CID132507224
Molecular FormulaC40H29BrO3P2
Molecular Weight699.52 g/mol
Exact Mass698.08
IUPAC Name1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene
SMILESO=P(C(=C1OC(c2ccc(Br)cc2)=Cc2ccccc21)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H29BrO3P2/c41-32-27-25-30(26-28-32)38-29-31-15-13-14-24-37(31)39(44-38)40(45(42,33-16-5-1-6-17-33)34-18-7-2-8-19-34)46(43,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-29H
InChIKeyQOIJLXBCTUCQBM-UHFFFAOYSA-N
XLogP9.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.52
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-bromophenyl)furan-2-one
CID 11201275
4-bromo-1-(4-bromophenyl)-2-diphenylphosphoryloxybenzene
CID 175227137
bromo (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)propanoate
CID 6366589
N-[[2-(4-bromophenyl)phenyl]methyl]benzamide
CID 134869465
4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 15093577
CID 139733237
CID 139733237
3-(4-bromophenyl)furan-2,5-dione
CID 602818
N-(4-bromophenyl)-4-phenylbenzamide
CID 1081912
2-(4-bromophenyl)benzamide
CID 15982087
bis(diphenylphosphoryl)methylidene-triphenyl-λ5-phosphane
CID 4028958
2-phenylinden-1-one
CID 10878305
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819

Frequently Asked Questions

What is the IUPAC name of 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene?
The IUPAC name of 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene (CID 132507224) is 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene.
What is the SMILES notation for 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene?
The canonical SMILES for 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene is O=P(C(=C1OC(c2ccc(Br)cc2)=Cc2ccccc21)P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene?
The InChIKey is QOIJLXBCTUCQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29BrO3P2/c41-32-27-25-30(26-28-32)38-29-31-15-13-14-24-37(31)39(44-38)40(45(42,33-16-5-1-6-17-33)34-18-7-2-8-19-34)46(43,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-29H.
What are the key properties of 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene?
1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene has a molecular weight of 699.52 g/mol, XLogP of 9.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(diphenylphosphoryl)methylidene]-3-(4-bromophenyl)isochromene is sourced from PubChem (CID 132507224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).