bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate

C48H38Cl2O3P2 — CID 71331199

IUPACbis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate
SMILESO.O=P(C1=Cc2ccccc2C=CC(Cl)=C1)(c1ccccc1)c1ccccc1.O=P(C1=Cc2ccccc2C=CC(Cl)=C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C24H18ClOP.H2O/c2*25-21-16-15-19-9-7-8-10-20(19)17-24(18-21)27(26,22-11-3-1-4-12-22)23-13-5-2-6-14-23;/h2*1-18H;1H2
InChIKeyOBQWVFYYDYJHOG-UHFFFAOYSA-N
MW795.68 g/mol
LogP11.56
Rot. Bonds6

About bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate

bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate (PubChem CID 71331199) has the molecular formula C48H38Cl2O3P2 and a molecular weight of 795.68 g/mol. Its IUPAC name is bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate.

Molecular Properties

Compound Namebis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate
PubChem CID71331199
Molecular FormulaC48H38Cl2O3P2
Molecular Weight795.68 g/mol
Exact Mass794.17
IUPAC Namebis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate
SMILESO.O=P(C1=Cc2ccccc2C=CC(Cl)=C1)(c1ccccc1)c1ccccc1.O=P(C1=Cc2ccccc2C=CC(Cl)=C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C24H18ClOP.H2O/c2*25-21-16-15-19-9-7-8-10-20(19)17-24(18-21)27(26,22-11-3-1-4-12-22)23-13-5-2-6-14-23;/h2*1-18H;1H2
InChIKeyOBQWVFYYDYJHOG-UHFFFAOYSA-N
XLogP11.56
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.68
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate?
The IUPAC name of bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate (CID 71331199) is bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate.
What is the SMILES notation for bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate?
The canonical SMILES for bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate is O.O=P(C1=Cc2ccccc2C=CC(Cl)=C1)(c1ccccc1)c1ccccc1.O=P(C1=Cc2ccccc2C=CC(Cl)=C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate?
The InChIKey is OBQWVFYYDYJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18ClOP.H2O/c2*25-21-16-15-19-9-7-8-10-20(19)17-24(18-21)27(26,22-11-3-1-4-12-22)23-13-5-2-6-14-23;/h2*1-18H;1H2.
What are the key properties of bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate?
bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate has a molecular weight of 795.68 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate is sourced from PubChem (CID 71331199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).