4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole

C62H68O8P2 — CID 165162008

IUPAC4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)c(OP2Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
InChIInChI=1S/C62H68O8P2/c1-57(2,3)45-35-50(58(4,5)6)56-53(36-45)65-71(68-56)66-54-48(37-46(63-13)39-51(54)59(7,8)9)49-38-47(64-14)40-52(60(10,11)12)55(49)67-72-69-61(41-27-19-15-20-28-41,42-29-21-16-22-30-42)62(70-72,43-31-23-17-24-32-43)44-33-25-18-26-34-44/h15-40H,1-14H3
InChIKeyFAENVLAXUGBJRK-UHFFFAOYSA-N
MW1003.17 g/mol
LogP17.18
Rot. Bonds11

About 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole

4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole (PubChem CID 165162008) has the molecular formula C62H68O8P2 and a molecular weight of 1003.17 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole.

Molecular Properties

Compound Name4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole
PubChem CID165162008
Molecular FormulaC62H68O8P2
Molecular Weight1003.17 g/mol
Exact Mass1002.44
IUPAC Name4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)c(OP2Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
InChIInChI=1S/C62H68O8P2/c1-57(2,3)45-35-50(58(4,5)6)56-53(36-45)65-71(68-56)66-54-48(37-46(63-13)39-51(54)59(7,8)9)49-38-47(64-14)40-52(60(10,11)12)55(49)67-72-69-61(41-27-19-15-20-28-41,42-29-21-16-22-30-42)62(70-72,43-31-23-17-24-32-43)44-33-25-18-26-34-44/h15-40H,1-14H3
InChIKeyFAENVLAXUGBJRK-UHFFFAOYSA-N
XLogP17.18
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.17
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole?
The IUPAC name of 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole (CID 165162008) is 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole.
What is the SMILES notation for 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole?
The canonical SMILES for 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)c(OP2Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1.
What is the InChIKey of 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole?
The InChIKey is FAENVLAXUGBJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68O8P2/c1-57(2,3)45-35-50(58(4,5)6)56-53(36-45)65-71(68-56)66-54-48(37-46(63-13)39-51(54)59(7,8)9)49-38-47(64-14)40-52(60(10,11)12)55(49)67-72-69-61(41-27-19-15-20-28-41,42-29-21-16-22-30-42)62(70-72,43-31-23-17-24-32-43)44-33-25-18-26-34-44/h15-40H,1-14H3.
What are the key properties of 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole?
4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole has a molecular weight of 1003.17 g/mol, XLogP of 17.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-[2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]-4-methoxyphenoxy]-1,3,2-benzodioxaphosphole is sourced from PubChem (CID 165162008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).