4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine

C51H70O8P2 — CID 77459517

IUPAC4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCCOc1cc(C(C)(C)C)c2op(OC(C)CC(C)Op3oc4c(C(C)(C)C)cc(C)cc4c4cc(C)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(OCC)cc3c2c1
InChIInChI=1S/C51H70O8P2/c1-19-52-34-26-38-39-27-35(53-20-2)29-43(51(16,17)18)47(39)59-61(58-46(38)42(28-34)50(13,14)15)55-33(6)25-32(5)54-60-56-44-36(21-30(3)23-40(44)48(7,8)9)37-22-31(4)24-41(45(37)57-60)49(10,11)12/h21-24,26-29,32-33H,19-20,25H2,1-18H3
InChIKeyONBRJVBQTALMTK-UHFFFAOYSA-N
MW873.06 g/mol
LogP16.22
Rot. Bonds10

About 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine

4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 77459517) has the molecular formula C51H70O8P2 and a molecular weight of 873.06 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID77459517
Molecular FormulaC51H70O8P2
Molecular Weight873.06 g/mol
Exact Mass872.45
IUPAC Name4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCCOc1cc(C(C)(C)C)c2op(OC(C)CC(C)Op3oc4c(C(C)(C)C)cc(C)cc4c4cc(C)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(OCC)cc3c2c1
InChIInChI=1S/C51H70O8P2/c1-19-52-34-26-38-39-27-35(53-20-2)29-43(51(16,17)18)47(39)59-61(58-46(38)42(28-34)50(13,14)15)55-33(6)25-32(5)54-60-56-44-36(21-30(3)23-40(44)48(7,8)9)37-22-31(4)24-41(45(37)57-60)49(10,11)12/h21-24,26-29,32-33H,19-20,25H2,1-18H3
InChIKeyONBRJVBQTALMTK-UHFFFAOYSA-N
XLogP16.22
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine (CID 77459517) is 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine is CCOc1cc(C(C)(C)C)c2op(OC(C)CC(C)Op3oc4c(C(C)(C)C)cc(C)cc4c4cc(C)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(OCC)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is ONBRJVBQTALMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70O8P2/c1-19-52-34-26-38-39-27-35(53-20-2)29-43(51(16,17)18)47(39)59-61(58-46(38)42(28-34)50(13,14)15)55-33(6)25-32(5)54-60-56-44-36(21-30(3)23-40(44)48(7,8)9)37-22-31(4)24-41(45(37)57-60)49(10,11)12/h21-24,26-29,32-33H,19-20,25H2,1-18H3.
What are the key properties of 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 873.06 g/mol, XLogP of 16.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 77459517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).