ditert-butyl-[[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]methyl]phosphane

C38H52O3P2 — CID 158842938

IUPACditert-butyl-[[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]methyl]phosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C1=C(CP(C(C)(C)C)C(C)(C)C)C=C(c3ccccc3)C1c1ccccc1)O2
InChIInChI=1S/C38H52O3P2/c1-32(2,3)43(33(4,5)6)22-28-21-29(26-17-13-11-14-18-26)30(27-19-15-12-16-20-27)31(28)38(25-42)34(7)23-36(9)40-35(38,8)24-37(10,39-34)41-36/h11-21,30H,22-25,42H2,1-10H3
InChIKeyIJAFKZAOTPVAMA-UHFFFAOYSA-N
MW618.78 g/mol
LogP9.93
Rot. Bonds6

About ditert-butyl-[[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]methyl]phosphane

ditert-butyl-[[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]methyl]phosphane (PubChem CID 158842938) has the molecular formula C38H52O3P2 and a molecular weight of 618.78 g/mol. Its IUPAC name is ditert-butyl-[[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]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[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]methyl]phosphane
PubChem CID158842938
Molecular FormulaC38H52O3P2
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Nameditert-butyl-[[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]methyl]phosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C1=C(CP(C(C)(C)C)C(C)(C)C)C=C(c3ccccc3)C1c1ccccc1)O2
InChIInChI=1S/C38H52O3P2/c1-32(2,3)43(33(4,5)6)22-28-21-29(26-17-13-11-14-18-26)30(27-19-15-12-16-20-27)31(28)38(25-42)34(7)23-36(9)40-35(38,8)24-37(10,39-34)41-36/h11-21,30H,22-25,42H2,1-10H3
InChIKeyIJAFKZAOTPVAMA-UHFFFAOYSA-N
XLogP9.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ditert-butyl-[[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]methyl]phosphane with MolForge

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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-[[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
bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
CID 87461679
ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane
CID 87464602
ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylcyclohexyl]methyl]phosphane
CID 135305318
[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158941198
1,1'-biphenyl;2-methyloxirane
CID 87315109
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
3-ethyl-5,5-dimethyl-4-phenylcyclohexa-1,3-dien-1-amine
CID 159393837
(3R,5R)-2,2,5-trimethyl-3-phenylpyrrolidine
CID 11137917
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
ditert-butyl-[[2-(2,4,6,8-tetramethyl-1,3,5,7-trioxaphosphocan-7-yl)phenyl]methyl]phosphane;methane
CID 173176245

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[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]methyl]phosphane?
The IUPAC name of ditert-butyl-[[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]methyl]phosphane (CID 158842938) is ditert-butyl-[[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]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[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]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[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]methyl]phosphane is CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C1=C(CP(C(C)(C)C)C(C)(C)C)C=C(c3ccccc3)C1c1ccccc1)O2.
What is the InChIKey of ditert-butyl-[[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]methyl]phosphane?
The InChIKey is IJAFKZAOTPVAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O3P2/c1-32(2,3)43(33(4,5)6)22-28-21-29(26-17-13-11-14-18-26)30(27-19-15-12-16-20-27)31(28)38(25-42)34(7)23-36(9)40-35(38,8)24-37(10,39-34)41-36/h11-21,30H,22-25,42H2,1-10H3.
What are the key properties of ditert-butyl-[[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]methyl]phosphane?
ditert-butyl-[[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]methyl]phosphane has a molecular weight of 618.78 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[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]methyl]phosphane is sourced from PubChem (CID 158842938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).