[3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane

C46H64O4P2 — CID 21130808

IUPAC[3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c(OPOc2ccccc2)c(-c2c(C)c(C(C)(C)CC)cc(C(C)(C)CC)c2OPOc2ccccc2)c1C
InChIInChI=1S/C46H64O4P2/c1-15-43(7,8)35-29-37(45(11,12)17-3)41(49-51-47-33-25-21-19-22-26-33)39(31(35)5)40-32(6)36(44(9,10)16-2)30-38(46(13,14)18-4)42(40)50-52-48-34-27-23-20-24-28-34/h19-30,51-52H,15-18H2,1-14H3
InChIKeyVNQCYEPRIQKSMC-UHFFFAOYSA-N
MW742.96 g/mol
LogP14.65
Rot. Bonds17

About [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane

[3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane (PubChem CID 21130808) has the molecular formula C46H64O4P2 and a molecular weight of 742.96 g/mol. Its IUPAC name is [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane.

Molecular Properties

Compound Name[3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane
PubChem CID21130808
Molecular FormulaC46H64O4P2
Molecular Weight742.96 g/mol
Exact Mass742.43
IUPAC Name[3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c(OPOc2ccccc2)c(-c2c(C)c(C(C)(C)CC)cc(C(C)(C)CC)c2OPOc2ccccc2)c1C
InChIInChI=1S/C46H64O4P2/c1-15-43(7,8)35-29-37(45(11,12)17-3)41(49-51-47-33-25-21-19-22-26-33)39(31(35)5)40-32(6)36(44(9,10)16-2)30-38(46(13,14)18-4)42(40)50-52-48-34-27-23-20-24-28-34/h19-30,51-52H,15-18H2,1-14H3
InChIKeyVNQCYEPRIQKSMC-UHFFFAOYSA-N
XLogP14.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.96
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane with MolForge

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Related Compounds

[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane
CID 59086574
diphenoxyphosphane chloride
CID 19706010
benzene;bis(4-methylphenoxy)phosphane
CID 158313390
4,5-dimethyl-2-[2-(2-methylbutan-2-yl)naphthalen-1-yl]pyridine
CID 145320476
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
(4-methoxyphenoxy)-[2-[2-(4-methoxyphenoxy)phosphanyloxy-6-methyl-3,5-di(propan-2-yl)phenyl]-3-methyl-4,6-di(propan-2-yl)phenoxy]phosphane
CID 20688077
2-methyl-4-(2-methylbutan-2-yl)spiro[fluorene-9,9'-xanthene]
CID 167086192
3-(2-methylbutan-2-yl)fluoranthene
CID 160971075
3-methylbutoxy(phenoxy)phosphane
CID 175046720
2-methyl-1-[2-methyl-3,5-bis(2-methylbutan-2-yl)phenyl]-3,5-bis(2-methylbutan-2-yl)benzene
CID 23002700
2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 123715376
3-anthracen-1-ylpentan-3-ylphosphane
CID 175417389

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane?
The IUPAC name of [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane (CID 21130808) is [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane.
What is the SMILES notation for [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane?
The canonical SMILES for [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane is CCC(C)(C)c1cc(C(C)(C)CC)c(OPOc2ccccc2)c(-c2c(C)c(C(C)(C)CC)cc(C(C)(C)CC)c2OPOc2ccccc2)c1C.
What is the InChIKey of [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane?
The InChIKey is VNQCYEPRIQKSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O4P2/c1-15-43(7,8)35-29-37(45(11,12)17-3)41(49-51-47-33-25-21-19-22-26-33)39(31(35)5)40-32(6)36(44(9,10)16-2)30-38(46(13,14)18-4)42(40)50-52-48-34-27-23-20-24-28-34/h19-30,51-52H,15-18H2,1-14H3.
What are the key properties of [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane?
[3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane has a molecular weight of 742.96 g/mol, XLogP of 14.65, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[2-methyl-3,5-bis(2-methylbutan-2-yl)-6-phenoxyphosphanyloxyphenyl]-4,6-bis(2-methylbutan-2-yl)phenoxy]-phenoxyphosphane is sourced from PubChem (CID 21130808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).