ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane

C33H48O3P2 — CID 87465238

IUPACditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccc(-c3ccccc3)cc1CP(C(C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C33H48O3P2/c1-27(2,3)38(28(4,5)6)19-25-18-24(23-14-12-11-13-15-23)16-17-26(25)33(22-37)29(7)20-31(9)35-30(33,8)21-32(10,34-29)36-31/h11-18H,19-22,37H2,1-10H3
InChIKeyHBFGAXXFXLINQU-UHFFFAOYSA-N
MW554.69 g/mol
LogP8.87
Rot. Bonds5

About ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane

ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane (PubChem CID 87465238) has the molecular formula C33H48O3P2 and a molecular weight of 554.69 g/mol. Its IUPAC name is ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
PubChem CID87465238
Molecular FormulaC33H48O3P2
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Nameditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccc(-c3ccccc3)cc1CP(C(C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C33H48O3P2/c1-27(2,3)38(28(4,5)6)19-25-18-24(23-14-12-11-13-15-23)16-17-26(25)33(22-37)29(7)20-31(9)35-30(33,8)21-32(10,34-29)36-31/h11-18H,19-22,37H2,1-10H3
InChIKeyHBFGAXXFXLINQU-UHFFFAOYSA-N
XLogP8.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane
CID 158297312
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692
ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane
CID 87284896
1,1-dimethyl-3-(2-methylpropyl)-3,5-diphenyl-2H-indene
CID 178036929
ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane
CID 87464602
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
bis(1,3-diphenylbenzene);ethane
CID 144938975
4-(3,3-dimethyl-1H-2-benzofuran-5-yl)phenol
CID 174712977
2-(9,9-dimethyl-7-phenylxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935966
benzene;1,1'-biphenyl;ethane
CID 158550617
9,9-dimethyl-6-phenyl-2,3-dihydrofluorene
CID 178165588
1-(2,2-dimethylpropyl)-4-phenylbenzene
CID 23381564

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane (CID 87465238) is ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane is CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccc(-c3ccccc3)cc1CP(C(C)(C)C)C(C)(C)C)O2.
What is the InChIKey of ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
The InChIKey is HBFGAXXFXLINQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3P2/c1-27(2,3)38(28(4,5)6)19-25-18-24(23-14-12-11-13-15-23)16-17-26(25)33(22-37)29(7)20-31(9)35-30(33,8)21-32(10,34-29)36-31/h11-18H,19-22,37H2,1-10H3.
What are the key properties of ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane?
ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane has a molecular weight of 554.69 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[5-phenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane is sourced from PubChem (CID 87465238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).