[2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium

C32H42O5P+ — CID 159660943

IUPAC[2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCOc1cccc(OC)c1Cc1cccc([P+](=O)CC(C)CC(C)(C)C)c1Cc1c(OC)cccc1OC
InChIInChI=1S/C32H42O5P/c1-22(20-32(2,3)4)21-38(33)31-17-9-12-23(18-25-27(34-5)13-10-14-28(25)35-6)24(31)19-26-29(36-7)15-11-16-30(26)37-8/h9-17,22H,18-21H2,1-8H3/q+1
InChIKeyQLEWHMKVIOHTNS-UHFFFAOYSA-N
MW537.66 g/mol
LogP7.43
Rot. Bonds12

About [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium

[2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium (PubChem CID 159660943) has the molecular formula C32H42O5P+ and a molecular weight of 537.66 g/mol. Its IUPAC name is [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium.

Molecular Properties

Compound Name[2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
PubChem CID159660943
Molecular FormulaC32H42O5P+
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name[2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCOc1cccc(OC)c1Cc1cccc([P+](=O)CC(C)CC(C)(C)C)c1Cc1c(OC)cccc1OC
InChIInChI=1S/C32H42O5P/c1-22(20-32(2,3)4)21-38(33)31-17-9-12-23(18-25-27(34-5)13-10-14-28(25)35-6)24(31)19-26-29(36-7)15-11-16-30(26)37-8/h9-17,22H,18-21H2,1-8H3/q+1
InChIKeyQLEWHMKVIOHTNS-UHFFFAOYSA-N
XLogP7.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,6-dimethoxyphenyl)-2,4,4-trimethyl-6-oxohexyl]-oxo-phenylphosphanium
CID 170170683
(2,6-diethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium
CID 66893194
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
3-methoxy-2-[(2-methoxyphenyl)methyl]aniline
CID 13379479
(2,6-dimethoxybenzoyl)-(2-methylpropyl)-oxophosphanium
CID 141294397
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
N-ethyl-1-(2-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115813662
1-(2-fluoro-3-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 105025107
1-(3,3-dimethylbutyl)-2-ethyl-3-methoxybenzene
CID 142992772
1-(2-methoxyphenyl)-4,4-dimethylpentan-2-ol
CID 63018076
3-[(2,6-dimethoxyphenyl)methyl]pyridin-2-amine
CID 116811036

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
The IUPAC name of [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium (CID 159660943) is [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium.
What is the SMILES notation for [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
The canonical SMILES for [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium is COc1cccc(OC)c1Cc1cccc([P+](=O)CC(C)CC(C)(C)C)c1Cc1c(OC)cccc1OC.
What is the InChIKey of [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
The InChIKey is QLEWHMKVIOHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O5P/c1-22(20-32(2,3)4)21-38(33)31-17-9-12-23(18-25-27(34-5)13-10-14-28(25)35-6)24(31)19-26-29(36-7)15-11-16-30(26)37-8/h9-17,22H,18-21H2,1-8H3/q+1.
What are the key properties of [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
[2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium has a molecular weight of 537.66 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[(2,6-dimethoxyphenyl)methyl]phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium is sourced from PubChem (CID 159660943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).