6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C35H39O6P — CID 134839857

IUPAC6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C35H39O6P/c1-34(2,3)28-20-22(36-7)18-26(32(28)38-9)27-19-23(37-8)21-29(35(4,5)6)33(27)41-42-39-30-16-12-10-14-24(30)25-15-11-13-17-31(25)40-42/h10-21H,1-9H3
InChIKeySRWVIULDLLYHRQ-UHFFFAOYSA-N
MW586.67 g/mol
LogP10.42
Rot. Bonds6

About 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 134839857) has the molecular formula C35H39O6P and a molecular weight of 586.67 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID134839857
Molecular FormulaC35H39O6P
Molecular Weight586.67 g/mol
Exact Mass586.25
IUPAC Name6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C35H39O6P/c1-34(2,3)28-20-22(36-7)18-26(32(28)38-9)27-19-23(37-8)21-29(35(4,5)6)33(27)41-42-39-30-16-12-10-14-24(30)25-15-11-13-17-31(25)40-42/h10-21H,1-9H3
InChIKeySRWVIULDLLYHRQ-UHFFFAOYSA-N
XLogP10.42
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 134839857) is 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is SRWVIULDLLYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39O6P/c1-34(2,3)28-20-22(36-7)18-26(32(28)38-9)27-19-23(37-8)21-29(35(4,5)6)33(27)41-42-39-30-16-12-10-14-24(30)25-15-11-13-17-31(25)40-42/h10-21H,1-9H3.
What are the key properties of 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 586.67 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-6-(3-tert-butyl-2,5-dimethoxyphenyl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 134839857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).