[2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane

C68H64O8P2 — CID 175794442

IUPAC[2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane
SMILESCOc1ccc(OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)c(-c2cc(OC)c(C(C)(C)C)c(C(C)(C)C)c2OP(O)(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C68H64O8P2/c1-65(2,3)62-61(72-8)46-59(64(63(62)66(4,5)6)74-78(69,70,56-40-37-47-25-21-23-27-49(47)43-56)57-41-38-48-26-22-24-28-50(48)44-57)58-45-55(71-7)39-42-60(58)73-77-75-67(51-29-13-9-14-30-51,52-31-15-10-16-32-52)68(76-77,53-33-17-11-18-34-53)54-35-19-12-20-36-54/h9-46,69-70H,1-8H3
InChIKeyBVDXADMXGHXJBG-UHFFFAOYSA-N
MW1071.20 g/mol
LogP16.12
Rot. Bonds13

About [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane

[2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane (PubChem CID 175794442) has the molecular formula C68H64O8P2 and a molecular weight of 1071.20 g/mol. Its IUPAC name is [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane.

Molecular Properties

Compound Name[2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane
PubChem CID175794442
Molecular FormulaC68H64O8P2
Molecular Weight1071.20 g/mol
Exact Mass1070.41
IUPAC Name[2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane
SMILESCOc1ccc(OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)c(-c2cc(OC)c(C(C)(C)C)c(C(C)(C)C)c2OP(O)(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C68H64O8P2/c1-65(2,3)62-61(72-8)46-59(64(63(62)66(4,5)6)74-78(69,70,56-40-37-47-25-21-23-27-49(47)43-56)57-41-38-48-26-22-24-28-50(48)44-57)58-45-55(71-7)39-42-60(58)73-77-75-67(51-29-13-9-14-30-51,52-31-15-10-16-32-52)68(76-77,53-33-17-11-18-34-53)54-35-19-12-20-36-54/h9-46,69-70H,1-8H3
InChIKeyBVDXADMXGHXJBG-UHFFFAOYSA-N
XLogP16.12
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.20
LogP ≤ 516.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane?
The IUPAC name of [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane (CID 175794442) is [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane.
What is the SMILES notation for [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane?
The canonical SMILES for [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane is COc1ccc(OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)c(-c2cc(OC)c(C(C)(C)C)c(C(C)(C)C)c2OP(O)(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c1.
What is the InChIKey of [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane?
The InChIKey is BVDXADMXGHXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64O8P2/c1-65(2,3)62-61(72-8)46-59(64(63(62)66(4,5)6)74-78(69,70,56-40-37-47-25-21-23-27-49(47)43-56)57-41-38-48-26-22-24-28-50(48)44-57)58-45-55(71-7)39-42-60(58)73-77-75-67(51-29-13-9-14-30-51,52-31-15-10-16-32-52)68(76-77,53-33-17-11-18-34-53)54-35-19-12-20-36-54/h9-46,69-70H,1-8H3.
What are the key properties of [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane?
[2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane has a molecular weight of 1071.20 g/mol, XLogP of 16.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-ditert-butyl-4-methoxy-6-[5-methoxy-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenoxy]-dihydroxy-dinaphthalen-2-yl-λ5-phosphane is sourced from PubChem (CID 175794442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).