1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene

C61H48O4P4 — CID 58298983

IUPAC1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(Cc2cc(P(=O)(c3ccccc3)c3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c2)cc(P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C61H48O4P4/c62-66(50-25-9-1-10-26-50,51-27-11-2-12-28-51)58-42-48(43-59(46-58)67(63,52-29-13-3-14-30-52)53-31-15-4-16-32-53)41-49-44-60(68(64,54-33-17-5-18-34-54)55-35-19-6-20-36-55)47-61(45-49)69(65,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-40,42-47H,41H2
InChIKeyINWXXZBLFWCJBH-UHFFFAOYSA-N
MW968.95 g/mol
LogP9.84
Rot. Bonds14

About 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene

1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene (PubChem CID 58298983) has the molecular formula C61H48O4P4 and a molecular weight of 968.95 g/mol. Its IUPAC name is 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene.

Molecular Properties

Compound Name1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene
PubChem CID58298983
Molecular FormulaC61H48O4P4
Molecular Weight968.95 g/mol
Exact Mass968.25
IUPAC Name1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(Cc2cc(P(=O)(c3ccccc3)c3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c2)cc(P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C61H48O4P4/c62-66(50-25-9-1-10-26-50,51-27-11-2-12-28-51)58-42-48(43-59(46-58)67(63,52-29-13-3-14-30-52)53-31-15-4-16-32-53)41-49-44-60(68(64,54-33-17-5-18-34-54)55-35-19-6-20-36-55)47-61(45-49)69(65,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-40,42-47H,41H2
InChIKeyINWXXZBLFWCJBH-UHFFFAOYSA-N
XLogP9.84
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.95
LogP ≤ 59.84
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

1-diphenylphosphoryl-4-[(4-diphenylphosphorylphenyl)methyl]benzene;ethane
CID 160886061
diphenylphosphorylbenzene;terbium
CID 86595283
[3,5-bis(diphenylphosphoryl)phenyl]-triphenylsilane
CID 88865130
diiodocobalt;bis(diphenylphosphorylbenzene)
CID 154702808
dichlorochromium;bis(diphenylphosphorylbenzene)
CID 23290734
diphenylphosphorylbenzene;oxirene
CID 174881764
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
[3-[[3,5-bis[bis(4-methylphenyl)phosphoryl]phenyl]methyl]-5-bis(4-methylphenyl)phosphorylphenyl]-bis(4-methylphenyl)phosphane
CID 91293294
2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-phenylphosphoryl]phenol
CID 54039052
1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161
3-diphenylphosphorylphenanthrene
CID 170944174
1-diphenylphosphoryl-4-phenylmethoxybenzene
CID 86086109

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene?
The IUPAC name of 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene (CID 58298983) is 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene.
What is the SMILES notation for 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene?
The canonical SMILES for 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene is O=P(c1ccccc1)(c1ccccc1)c1cc(Cc2cc(P(=O)(c3ccccc3)c3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c2)cc(P(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene?
The InChIKey is INWXXZBLFWCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48O4P4/c62-66(50-25-9-1-10-26-50,51-27-11-2-12-28-51)58-42-48(43-59(46-58)67(63,52-29-13-3-14-30-52)53-31-15-4-16-32-53)41-49-44-60(68(64,54-33-17-5-18-34-54)55-35-19-6-20-36-55)47-61(45-49)69(65,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-40,42-47H,41H2.
What are the key properties of 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene?
1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene has a molecular weight of 968.95 g/mol, XLogP of 9.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(diphenylphosphoryl)phenyl]methyl]-3,5-bis(diphenylphosphoryl)benzene is sourced from PubChem (CID 58298983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).