tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium

C35H58O2P+ — CID 129084965

IUPACtritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium
SMILESCOc1ccc(OC)c([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C35H58O2P/c1-22(2)25-20-26(23(3)4)30(27(21-25)24(5)6)31-28(36-16)18-19-29(37-17)32(31)38(33(7,8)9,34(10,11)12)35(13,14)15/h18-24H,1-17H3/q+1
InChIKeyAIWAFEXFUPTRRL-UHFFFAOYSA-N
MW541.82 g/mol
LogP10.78
Rot. Bonds7

About tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium

tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium (PubChem CID 129084965) has the molecular formula C35H58O2P+ and a molecular weight of 541.82 g/mol. Its IUPAC name is tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium.

Molecular Properties

Compound Nametritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium
PubChem CID129084965
Molecular FormulaC35H58O2P+
Molecular Weight541.82 g/mol
Exact Mass541.42
IUPAC Nametritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium
SMILESCOc1ccc(OC)c([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C35H58O2P/c1-22(2)25-20-26(23(3)4)30(27(21-25)24(5)6)31-28(36-16)18-19-29(37-17)32(31)38(33(7,8)9,34(10,11)12)35(13,14)15/h18-24H,1-17H3/q+1
InChIKeyAIWAFEXFUPTRRL-UHFFFAOYSA-N
XLogP10.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-dimethylphosphane
CID 127262764
ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium
CID 175089498
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-di(propan-2-yl)phosphane
CID 127262770
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-diphenylphosphane
CID 102481833
[3-ditert-butylphosphanyl-4-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]methanol
CID 135193691
butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 90042340
2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)
CID 171689362
[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-di(pyrrol-1-yl)phosphane
CID 58112654
1-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934464
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
2-amino-2-(2-methoxy-5-propan-2-ylphenyl)acetaldehyde
CID 116939012
amino-(2-methoxy-5-propan-2-ylphenyl)methanol
CID 116939602

Frequently Asked Questions

What is the IUPAC name of tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium?
The IUPAC name of tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium (CID 129084965) is tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium.
What is the SMILES notation for tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium?
The canonical SMILES for tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium is COc1ccc(OC)c([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium?
The InChIKey is AIWAFEXFUPTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O2P/c1-22(2)25-20-26(23(3)4)30(27(21-25)24(5)6)31-28(36-16)18-19-29(37-17)32(31)38(33(7,8)9,34(10,11)12)35(13,14)15/h18-24H,1-17H3/q+1.
What are the key properties of tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium?
tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium has a molecular weight of 541.82 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium is sourced from PubChem (CID 129084965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).