[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium

C26H30O2P+ — CID 150828003

IUPAC[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium
SMILESCC(C)(C)c1ccc(-c2c(O[PH+]=O)cccc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H30O2P/c1-25(2,3)19-15-16-21(22(17-19)26(4,5)6)24-20(18-11-8-7-9-12-18)13-10-14-23(24)28-29-27/h7-17,29H,1-6H3/q+1
InChIKeyUSBNTPMQYSNDKR-UHFFFAOYSA-N
MW405.50 g/mol
LogP7.93
Rot. Bonds4

About [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium

[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium (PubChem CID 150828003) has the molecular formula C26H30O2P+ and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium
PubChem CID150828003
Molecular FormulaC26H30O2P+
Molecular Weight405.50 g/mol
Exact Mass405.20
IUPAC Name[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium
SMILESCC(C)(C)c1ccc(-c2c(O[PH+]=O)cccc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H30O2P/c1-25(2,3)19-15-16-21(22(17-19)26(4,5)6)24-20(18-11-8-7-9-12-18)13-10-14-23(24)28-29-27/h7-17,29H,1-6H3/q+1
InChIKeyUSBNTPMQYSNDKR-UHFFFAOYSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 57.93
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

2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
CID 150828004
[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane
CID 68913843
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene
CID 141103881
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
CID 57112288
1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene
CID 18188427
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
CID 174967149
2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
CID 68656808
tetrakis(4-tert-butylphenyl)-(2,3-diphenylphenoxy)-λ5-phosphane
CID 140524404
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium?
The IUPAC name of [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium (CID 150828003) is [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium.
What is the SMILES notation for [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium?
The canonical SMILES for [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium is CC(C)(C)c1ccc(-c2c(O[PH+]=O)cccc2-c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium?
The InChIKey is USBNTPMQYSNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2P/c1-25(2,3)19-15-16-21(22(17-19)26(4,5)6)24-20(18-11-8-7-9-12-18)13-10-14-23(24)28-29-27/h7-17,29H,1-6H3/q+1.
What are the key properties of [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium?
[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium has a molecular weight of 405.50 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium is sourced from PubChem (CID 150828003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).