[2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium

C30H38O2P+ — CID 172766229

IUPAC[2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium
SMILESCCCCCc1cccc(-c2cccc([P+](=O)O)c2-c2cccc(CCCCC)c2C)c1C
InChIInChI=1S/C30H37O2P/c1-5-7-9-14-24-16-11-18-26(22(24)3)28-20-13-21-29(33(31)32)30(28)27-19-12-17-25(23(27)4)15-10-8-6-2/h11-13,16-21H,5-10,14-15H2,1-4H3/p+1
InChIKeyQPVKEWVTZPSDEK-UHFFFAOYSA-O
MW461.61 g/mol
LogP8.46
Rot. Bonds11

About [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium

[2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium (PubChem CID 172766229) has the molecular formula C30H38O2P+ and a molecular weight of 461.61 g/mol. Its IUPAC name is [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium
PubChem CID172766229
Molecular FormulaC30H38O2P+
Molecular Weight461.61 g/mol
Exact Mass461.26
IUPAC Name[2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium
SMILESCCCCCc1cccc(-c2cccc([P+](=O)O)c2-c2cccc(CCCCC)c2C)c1C
InChIInChI=1S/C30H37O2P/c1-5-7-9-14-24-16-11-18-26(22(24)3)28-20-13-21-29(33(31)32)30(28)27-19-12-17-25(23(27)4)15-10-8-6-2/h11-13,16-21H,5-10,14-15H2,1-4H3/p+1
InChIKeyQPVKEWVTZPSDEK-UHFFFAOYSA-O
XLogP8.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dihydroxy(oxo)phosphanium;1,2-dioctylbenzene
CID 67709665
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
hydroxy-oxo-(2-propylphenyl)phosphanium
CID 66861810
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
2-methyl-3-octylcyclohepta-2,4,6-trien-1-one
CID 159745539
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
CID 159745540
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium?
The IUPAC name of [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium (CID 172766229) is [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium?
The canonical SMILES for [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium is CCCCCc1cccc(-c2cccc([P+](=O)O)c2-c2cccc(CCCCC)c2C)c1C.
What is the InChIKey of [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium?
The InChIKey is QPVKEWVTZPSDEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37O2P/c1-5-7-9-14-24-16-11-18-26(22(24)3)28-20-13-21-29(33(31)32)30(28)27-19-12-17-25(23(27)4)15-10-8-6-2/h11-13,16-21H,5-10,14-15H2,1-4H3/p+1.
What are the key properties of [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium?
[2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium has a molecular weight of 461.61 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-methyl-3-pentylphenyl)phenyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 172766229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).