2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol

C48H65O4P — CID 139758311

IUPAC2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
SMILESCCC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1OP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C48H65O4P/c1-18-34(35-21-30(4)23-37(41(35)49)45(6,7)8)36-22-31(5)26-40(48(15,16)17)44(36)52-53-50-42-32(19-28(2)24-38(42)46(9,10)11)27-33-20-29(3)25-39(43(33)51-53)47(12,13)14/h19-26,34,49H,18,27H2,1-17H3
InChIKeyPTJQYEVORAUKKU-UHFFFAOYSA-N
MW737.02 g/mol
LogP14.03
Rot. Bonds5

About 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol

2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol (PubChem CID 139758311) has the molecular formula C48H65O4P and a molecular weight of 737.02 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
PubChem CID139758311
Molecular FormulaC48H65O4P
Molecular Weight737.02 g/mol
Exact Mass736.46
IUPAC Name2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
SMILESCCC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1OP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C48H65O4P/c1-18-34(35-21-30(4)23-37(41(35)49)45(6,7)8)36-22-31(5)26-40(48(15,16)17)44(36)52-53-50-42-32(19-28(2)24-38(42)46(9,10)11)27-33-20-29(3)25-39(43(33)51-53)47(12,13)14/h19-26,34,49H,18,27H2,1-17H3
InChIKeyPTJQYEVORAUKKU-UHFFFAOYSA-N
XLogP14.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.02
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol 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

2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
CID 139724526
2-tert-butyl-4-methyl-6-[(2R)-pentan-2-yl]phenol
CID 90297655
1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 6365061
2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
CID 87350260
2-tert-butyl-6-[(6,18-ditert-butyl-8,16-dimethyl-3-phenyl-2,4-dioxa-12-aza-3-phosphatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaen-12-yl)methyl]-4-methylphenol
CID 23419871
1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 172720375
1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
CID 22607044
1,3,7,9-tetratert-butyl-11-nonoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358505

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol (CID 139758311) is 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol is CCC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1OP1Oc2c(cc(C)cc2C(C)(C)C)Cc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol?
The InChIKey is PTJQYEVORAUKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65O4P/c1-18-34(35-21-30(4)23-37(41(35)49)45(6,7)8)36-22-31(5)26-40(48(15,16)17)44(36)52-53-50-42-32(19-28(2)24-38(42)46(9,10)11)27-33-20-29(3)25-39(43(33)51-53)47(12,13)14/h19-26,34,49H,18,27H2,1-17H3.
What are the key properties of 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol?
2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol has a molecular weight of 737.02 g/mol, XLogP of 14.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol is sourced from PubChem (CID 139758311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).