1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine

C30H45O3PS — CID 18358553

IUPAC1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C30H45O3PS/c1-10-11-12-13-14-15-16-31-34-32-27-23(29(4,5)6)17-21(2)19-25(27)35-26-20-22(3)18-24(28(26)33-34)30(7,8)9/h17-20H,10-16H2,1-9H3
InChIKeyPYTMBZCGYYPXRP-UHFFFAOYSA-N
MW516.73 g/mol
LogP10.42
Rot. Bonds8

About 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine

1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358553) has the molecular formula C30H45O3PS and a molecular weight of 516.73 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358553
Molecular FormulaC30H45O3PS
Molecular Weight516.73 g/mol
Exact Mass516.28
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C30H45O3PS/c1-10-11-12-13-14-15-16-31-34-32-27-23(29(4,5)6)17-21(2)19-25(27)35-26-20-22(3)18-24(28(26)33-34)30(7,8)9/h17-20H,10-16H2,1-9H3
InChIKeyPYTMBZCGYYPXRP-UHFFFAOYSA-N
XLogP10.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 510.42
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

2,2'-Thiobis(4-methyl-6-tert-butylphenol)
CID 66661
[[2,2'-thiobis[4-(1,1,3,3-tetramethylbutyl)phenolato]](2-)-O,O',S]nickel
CID 119658
2,2'-Thiobis(4,6-di-sec-pentylphenol)
CID 101551
Bis-(2-hydroxy-5-methyl-3-t-butylphenyl)sulfoxide
CID 1270912
4,4',6,6'-Di-tert-butyl-2,2'-thiobisphenol
CID 10898437
1,4-Dithiabutanediylbis(4,6-di-t-butylphenol)
CID 11192865
2-Tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 11123599
2-Tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;bis(propan-2-ol);titanium
CID 15245232
1,9-Ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
CID 21683659
1,2'-Thio-bis-(4-methyl-6-t-butylphenol)
CID 129819098
1,3,7,9-Tetratert-butyl-11-(2-fluorophenoxy)benzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
CID 11227190
11-Fluoro-3,7-bis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358473

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358553) is 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is PYTMBZCGYYPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45O3PS/c1-10-11-12-13-14-15-16-31-34-32-27-23(29(4,5)6)17-21(2)19-25(27)35-26-20-22(3)18-24(28(26)33-34)30(7,8)9/h17-20H,10-16H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 516.73 g/mol, XLogP of 10.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).