6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C52H56O6P2 — CID 58444055

IUPAC6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCCC(C)c1cc(-c2cc(C(C)CC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1
InChIInChI=1S/C52H56O6P2/c1-11-33(3)35-29-41(49(43(31-35)51(5,6)7)57-59-53-45-25-17-13-21-37(45)38-22-14-18-26-46(38)54-59)42-30-36(34(4)12-2)32-44(52(8,9)10)50(42)58-60-55-47-27-19-15-23-39(47)40-24-16-20-28-48(40)56-60/h13-34H,11-12H2,1-10H3
InChIKeyGZEAAQCOKFTYJQ-UHFFFAOYSA-N
MW838.96 g/mol
LogP17.87
Rot. Bonds9

About 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 58444055) has the molecular formula C52H56O6P2 and a molecular weight of 838.96 g/mol. Its IUPAC name is 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID58444055
Molecular FormulaC52H56O6P2
Molecular Weight838.96 g/mol
Exact Mass838.36
IUPAC Name6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCCC(C)c1cc(-c2cc(C(C)CC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1
InChIInChI=1S/C52H56O6P2/c1-11-33(3)35-29-41(49(43(31-35)51(5,6)7)57-59-53-45-25-17-13-21-37(45)38-22-14-18-26-46(38)54-59)42-30-36(34(4)12-2)32-44(52(8,9)10)50(42)58-60-55-47-27-19-15-23-39(47)40-24-16-20-28-48(40)56-60/h13-34H,11-12H2,1-10H3
InChIKeyGZEAAQCOKFTYJQ-UHFFFAOYSA-N
XLogP17.87
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 58444055) is 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is CCC(C)c1cc(-c2cc(C(C)CC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is GZEAAQCOKFTYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56O6P2/c1-11-33(3)35-29-41(49(43(31-35)51(5,6)7)57-59-53-45-25-17-13-21-37(45)38-22-14-18-26-46(38)54-59)42-30-36(34(4)12-2)32-44(52(8,9)10)50(42)58-60-55-47-27-19-15-23-39(47)40-24-16-20-28-48(40)56-60/h13-34H,11-12H2,1-10H3.
What are the key properties of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 838.96 g/mol, XLogP of 17.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 58444055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).