2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol

C27H30O3P+ — CID 154431663

IUPAC2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2cccc3c4ccccc4o[p+](=O)c23)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H29O3P/c1-26(2,3)21-15-17(16-22(24(21)28)27(4,5)6)14-18-10-9-12-20-19-11-7-8-13-23(19)30-31(29)25(18)20/h7-13,15-16H,14H2,1-6H3/p+1
InChIKeyYQPMJULZWIGASR-UHFFFAOYSA-O
MW433.51 g/mol
LogP8.22
Rot. Bonds2

About 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol

2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol (PubChem CID 154431663) has the molecular formula C27H30O3P+ and a molecular weight of 433.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol
PubChem CID154431663
Molecular FormulaC27H30O3P+
Molecular Weight433.51 g/mol
Exact Mass433.19
IUPAC Name2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2cccc3c4ccccc4o[p+](=O)c23)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H29O3P/c1-26(2,3)21-15-17(16-22(24(21)28)27(4,5)6)14-18-10-9-12-20-19-11-7-8-13-23(19)30-31(29)25(18)20/h7-13,15-16H,14H2,1-6H3/p+1
InChIKeyYQPMJULZWIGASR-UHFFFAOYSA-O
XLogP8.22
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 141286509
2-tert-butyl-6-methyl-4-(naphthalen-1-ylmethyl)phenol
CID 20503924
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
CID 56992584
2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
CID 19776189
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595714
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
CID 154019174
4-[[4-[2,4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]-2,6-ditert-butylphenol
CID 87990128
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol (CID 154431663) is 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol is CC(C)(C)c1cc(Cc2cccc3c4ccccc4o[p+](=O)c23)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol?
The InChIKey is YQPMJULZWIGASR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29O3P/c1-26(2,3)21-15-17(16-22(24(21)28)27(4,5)6)14-18-10-9-12-20-19-11-7-8-13-23(19)30-31(29)25(18)20/h7-13,15-16H,14H2,1-6H3/p+1.
What are the key properties of 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol?
2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol has a molecular weight of 433.51 g/mol, XLogP of 8.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol is sourced from PubChem (CID 154431663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).