1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine

C46H55O5PS — CID 15151040

IUPAC1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(Oc1ccccc1)(Oc1ccccc1)(Oc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2
InChIInChI=1S/C46H55O5PS/c1-43(2,3)32-28-37(45(7,8)9)41-39(30-32)53-40-31-33(44(4,5)6)29-38(46(10,11)12)42(40)51-52(50-41,47-34-22-16-13-17-23-34,48-35-24-18-14-19-25-35)49-36-26-20-15-21-27-36/h13-31H,1-12H3
InChIKeyXEOFCQRRAAUIRS-UHFFFAOYSA-N
MW750.98 g/mol
LogP14.16
Rot. Bonds6

About 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine

1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 15151040) has the molecular formula C46H55O5PS and a molecular weight of 750.98 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID15151040
Molecular FormulaC46H55O5PS
Molecular Weight750.98 g/mol
Exact Mass750.35
IUPAC Name1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(Oc1ccccc1)(Oc1ccccc1)(Oc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2
InChIInChI=1S/C46H55O5PS/c1-43(2,3)32-28-37(45(7,8)9)41-39(30-32)53-40-31-33(44(4,5)6)29-38(46(10,11)12)42(40)51-52(50-41,47-34-22-16-13-17-23-34,48-35-24-18-14-19-25-35)49-36-26-20-15-21-27-36/h13-31H,1-12H3
InChIKeyXEOFCQRRAAUIRS-UHFFFAOYSA-N
XLogP14.16
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 15151040) is 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(Oc1ccccc1)(Oc1ccccc1)(Oc1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)S2.
What is the InChIKey of 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is XEOFCQRRAAUIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55O5PS/c1-43(2,3)32-28-37(45(7,8)9)41-39(30-32)53-40-31-33(44(4,5)6)29-38(46(10,11)12)42(40)51-52(50-41,47-34-22-16-13-17-23-34,48-35-24-18-14-19-25-35)49-36-26-20-15-21-27-36/h13-31H,1-12H3.
What are the key properties of 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 750.98 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-11,11,11-triphenoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 15151040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).