[2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite

C58H48O6P2 — CID 142850095

IUPAC[2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite
SMILESC1=CC=C(c2cccc(OP(OCc3ccccc3C3=CCC=CC=C3)Oc3ccccc3COP(Oc3cccc(-c4ccccc4)c3)Oc3ccccc3-c3ccccc3)c2)CC=C1
InChIInChI=1S/C58H48O6P2/c1-2-8-24-45(23-7-1)49-33-21-35-53(41-49)61-65(59-43-51-31-15-17-37-55(51)47-27-9-3-4-10-28-47)63-57-39-19-16-32-52(57)44-60-66(62-54-36-22-34-50(42-54)46-25-11-5-12-26-46)64-58-40-20-18-38-56(58)48-29-13-6-14-30-48/h1-9,11-23,25-42H,10,24,43-44H2
InChIKeyCXBAKKCDCOHCSC-UHFFFAOYSA-N
MW902.96 g/mol
LogP16.62
Rot. Bonds18

About [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite

[2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite (PubChem CID 142850095) has the molecular formula C58H48O6P2 and a molecular weight of 902.96 g/mol. Its IUPAC name is [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite.

Molecular Properties

Compound Name[2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite
PubChem CID142850095
Molecular FormulaC58H48O6P2
Molecular Weight902.96 g/mol
Exact Mass902.29
IUPAC Name[2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite
SMILESC1=CC=C(c2cccc(OP(OCc3ccccc3C3=CCC=CC=C3)Oc3ccccc3COP(Oc3cccc(-c4ccccc4)c3)Oc3ccccc3-c3ccccc3)c2)CC=C1
InChIInChI=1S/C58H48O6P2/c1-2-8-24-45(23-7-1)49-33-21-35-53(41-49)61-65(59-43-51-31-15-17-37-55(51)47-27-9-3-4-10-28-47)63-57-39-19-16-32-52(57)44-60-66(62-54-36-22-34-50(42-54)46-25-11-5-12-26-46)64-58-40-20-18-38-56(58)48-29-13-6-14-30-48/h1-9,11-23,25-42H,10,24,43-44H2
InChIKeyCXBAKKCDCOHCSC-UHFFFAOYSA-N
XLogP16.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.96
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite with MolForge

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Related Compounds

1-(3-ethoxyphenyl)cyclohepta-1,3,5-triene
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CID 174397877
ethane;methane;2-phenylcyclohepta-1,3,5-triene
CID 154646973
[2-(dinaphthalen-1-yloxyphosphanyloxymethyl)phenyl] dinaphthalen-1-yl phosphite;[2-(dinaphthalen-2-yloxyphosphanyloxymethyl)phenyl] dinaphthalen-2-yl phosphite
CID 159631780
3-cyclohepta-1,3,5-trien-1-yl-6-phenyl-9H-carbazole
CID 138714442
1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;bis(1-phenyl-3-propan-2-ylbenzene);2-propan-2-ylcyclopenta-1,3-diene
CID 158208746
2-cyclohepta-1,4,6-trien-1-ylaniline
CID 134382260
1-methoxy-2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]benzene
CID 67587643
2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144705647
1-cyclohepta-1,4,6-trien-1-yldibenzothiophene
CID 145078987
carbon monoxide;cyclohepta-1,3,5-triene;iron;triphenyl phosphite
CID 10951361
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite?
The IUPAC name of [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite (CID 142850095) is [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite.
What is the SMILES notation for [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite?
The canonical SMILES for [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite is C1=CC=C(c2cccc(OP(OCc3ccccc3C3=CCC=CC=C3)Oc3ccccc3COP(Oc3cccc(-c4ccccc4)c3)Oc3ccccc3-c3ccccc3)c2)CC=C1.
What is the InChIKey of [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite?
The InChIKey is CXBAKKCDCOHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48O6P2/c1-2-8-24-45(23-7-1)49-33-21-35-53(41-49)61-65(59-43-51-31-15-17-37-55(51)47-27-9-3-4-10-28-47)63-57-39-19-16-32-52(57)44-60-66(62-54-36-22-34-50(42-54)46-25-11-5-12-26-46)64-58-40-20-18-38-56(58)48-29-13-6-14-30-48/h1-9,11-23,25-42H,10,24,43-44H2.
What are the key properties of [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite?
[2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite has a molecular weight of 902.96 g/mol, XLogP of 16.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyclohepta-1,3,5-trien-1-ylphenoxy)-[(2-cyclohepta-1,4,6-trien-1-ylphenyl)methoxy]phosphanyl]oxyphenyl]methyl (2-phenylphenyl) (3-phenylphenyl) phosphite is sourced from PubChem (CID 142850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).