[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium

C27H38O2P+ — CID 70015352

IUPAC[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)c1ccccc1[P+](=O)CC(C)CC(C)(C)C
InChIInChI=1S/C27H38O2P/c1-18(16-26(4,5)6)17-30(29)23-13-11-10-12-22(23)25(28)24-19(2)14-21(15-20(24)3)27(7,8)9/h10-15,18H,16-17H2,1-9H3/q+1
InChIKeyGPQZGGGJVAEPPH-UHFFFAOYSA-N
MW425.57 g/mol
LogP7.36
Rot. Bonds6

About [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium

[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium (PubChem CID 70015352) has the molecular formula C27H38O2P+ and a molecular weight of 425.57 g/mol. Its IUPAC name is [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium.

Molecular Properties

Compound Name[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
PubChem CID70015352
Molecular FormulaC27H38O2P+
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)c1ccccc1[P+](=O)CC(C)CC(C)(C)C
InChIInChI=1S/C27H38O2P/c1-18(16-26(4,5)6)17-30(29)23-13-11-10-12-22(23)25(28)24-19(2)14-21(15-20(24)3)27(7,8)9/h10-15,18H,16-17H2,1-9H3/q+1
InChIKeyGPQZGGGJVAEPPH-UHFFFAOYSA-N
XLogP7.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
The IUPAC name of [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium (CID 70015352) is [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium.
What is the SMILES notation for [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
The canonical SMILES for [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium is Cc1cc(C(C)(C)C)cc(C)c1C(=O)c1ccccc1[P+](=O)CC(C)CC(C)(C)C.
What is the InChIKey of [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
The InChIKey is GPQZGGGJVAEPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2P/c1-18(16-26(4,5)6)17-30(29)23-13-11-10-12-22(23)25(28)24-19(2)14-21(15-20(24)3)27(7,8)9/h10-15,18H,16-17H2,1-9H3/q+1.
What are the key properties of [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium?
[2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium has a molecular weight of 425.57 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butyl-2,6-dimethylbenzoyl)phenyl]-oxo-(2,4,4-trimethylpentyl)phosphanium is sourced from PubChem (CID 70015352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).