1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C54H76NOP — CID 11343292

IUPAC1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)c1cc(C(C)C)c(CC2(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)C[C@@H](CP(c3ccccc3)c3ccccc3)N(C(=O)C(C)(C)C)C2)c(C(C)C)c1
InChIInChI=1S/C54H76NOP/c1-35(2)41-26-46(37(5)6)50(47(27-41)38(7)8)31-54(32-51-48(39(9)10)28-42(36(3)4)29-49(51)40(11)12)30-43(55(34-54)52(56)53(13,14)15)33-57(44-22-18-16-19-23-44)45-24-20-17-21-25-45/h16-29,35-40,43H,30-34H2,1-15H3/t43-/m0/s1
InChIKeyYBQZJIYJWRGTMH-QLKFWGTOSA-N
MW786.18 g/mol
LogP13.98
Rot. Bonds14

About 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 11343292) has the molecular formula C54H76NOP and a molecular weight of 786.18 g/mol. Its IUPAC name is 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID11343292
Molecular FormulaC54H76NOP
Molecular Weight786.18 g/mol
Exact Mass785.57
IUPAC Name1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)c1cc(C(C)C)c(CC2(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)C[C@@H](CP(c3ccccc3)c3ccccc3)N(C(=O)C(C)(C)C)C2)c(C(C)C)c1
InChIInChI=1S/C54H76NOP/c1-35(2)41-26-46(37(5)6)50(47(27-41)38(7)8)31-54(32-51-48(39(9)10)28-42(36(3)4)29-49(51)40(11)12)30-43(55(34-54)52(56)53(13,14)15)33-57(44-22-18-16-19-23-44)45-24-20-17-21-25-45/h16-29,35-40,43H,30-34H2,1-15H3/t43-/m0/s1
InChIKeyYBQZJIYJWRGTMH-QLKFWGTOSA-N
XLogP13.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.18
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 11343292) is 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)c1cc(C(C)C)c(CC2(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)C[C@@H](CP(c3ccccc3)c3ccccc3)N(C(=O)C(C)(C)C)C2)c(C(C)C)c1.
What is the InChIKey of 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YBQZJIYJWRGTMH-QLKFWGTOSA-N. The full InChI is InChI=1S/C54H76NOP/c1-35(2)41-26-46(37(5)6)50(47(27-41)38(7)8)31-54(32-51-48(39(9)10)28-42(36(3)4)29-49(51)40(11)12)30-43(55(34-54)52(56)53(13,14)15)33-57(44-22-18-16-19-23-44)45-24-20-17-21-25-45/h16-29,35-40,43H,30-34H2,1-15H3/t43-/m0/s1.
What are the key properties of 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 786.18 g/mol, XLogP of 13.98, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(diphenylphosphanylmethyl)-4,4-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11343292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).