(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone

C34H53O4P — CID 18513888

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
SMILESCCCCCOc1cc(OCCCCC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OCCCCC)c1
InChIInChI=1S/C34H53O4P/c1-9-12-15-18-36-28-23-29(37-19-16-13-10-2)32(30(24-28)38-20-17-14-11-3)39-33(35)31-25(4)21-27(22-26(31)5)34(6,7)8/h21-24,39H,9-20H2,1-8H3
InChIKeyIUGBRXQFWWIVBH-UHFFFAOYSA-N
MW556.77 g/mol
LogP9.45
Rot. Bonds18

About (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone

(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone (PubChem CID 18513888) has the molecular formula C34H53O4P and a molecular weight of 556.77 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
PubChem CID18513888
Molecular FormulaC34H53O4P
Molecular Weight556.77 g/mol
Exact Mass556.37
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
SMILESCCCCCOc1cc(OCCCCC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OCCCCC)c1
InChIInChI=1S/C34H53O4P/c1-9-12-15-18-36-28-23-29(37-19-16-13-10-2)32(30(24-28)38-20-17-14-11-3)39-33(35)31-25(4)21-27(22-26(31)5)34(6,7)8/h21-24,39H,9-20H2,1-8H3
InChIKeyIUGBRXQFWWIVBH-UHFFFAOYSA-N
XLogP9.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
CID 173245452
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripropoxyphenyl)phosphanylmethanone
CID 18514442
lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 173244414
CID 70016889
CID 70016889
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173244584
CID 70014164
CID 70014164
(2,4,6-tributoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18514095
[2,4-bis(2-methoxyethoxy)phenyl]phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 70015718
lithium;(2,6-dimethylphenyl)-[2,4,6-tris(2-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173244643
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
CID 70015738
CID 70015738

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone (CID 18513888) is (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone is CCCCCOc1cc(OCCCCC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OCCCCC)c1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
The InChIKey is IUGBRXQFWWIVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53O4P/c1-9-12-15-18-36-28-23-29(37-19-16-13-10-2)32(30(24-28)38-20-17-14-11-3)39-33(35)31-25(4)21-27(22-26(31)5)34(6,7)8/h21-24,39H,9-20H2,1-8H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone has a molecular weight of 556.77 g/mol, XLogP of 9.45, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone is sourced from PubChem (CID 18513888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).