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

C35H55O3PS — CID 18358498

IUPAC1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C35H55O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-36-39-37-32-28(34(4,5)6)22-26(2)24-30(32)40-31-25-27(3)23-29(33(31)38-39)35(7,8)9/h22-25H,10-21H2,1-9H3
InChIKeyUVYBQBJLDUULDP-UHFFFAOYSA-N
MW586.86 g/mol
LogP12.38
Rot. Bonds13

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

1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358498) has the molecular formula C35H55O3PS and a molecular weight of 586.86 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358498
Molecular FormulaC35H55O3PS
Molecular Weight586.86 g/mol
Exact Mass586.36
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C35H55O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-36-39-37-32-28(34(4,5)6)22-26(2)24-30(32)40-31-25-27(3)23-29(33(31)38-39)35(7,8)9/h22-25H,10-21H2,1-9H3
InChIKeyUVYBQBJLDUULDP-UHFFFAOYSA-N
XLogP12.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 512.38
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
Phenol, thiobis[dodecyl-, barium salt (1:1)
CID 173076

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358498) is 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCCCCCCCCCOP1Oc2c(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-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is UVYBQBJLDUULDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-21-36-39-37-32-28(34(4,5)6)22-26(2)24-30(32)40-31-25-27(3)23-29(33(31)38-39)35(7,8)9/h22-25H,10-21H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 586.86 g/mol, XLogP of 12.38, 13 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-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).