1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)

C300H264O34 — CID 139093938

IUPAC1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)
SMILESC1COCCO1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1
InChIInChI=1S/4C74H64O8.C4H8O2/c4*1-75-63-33-55(34-64(41-63)76-2)13-9-51-17-25-59(26-18-51)71-45-72(60-27-19-52(20-28-60)10-14-56-35-65(77-3)42-66(36-56)78-4)48-73(46-71,61-29-21-53(22-30-61)11-15-57-37-67(79-5)43-68(38-57)80-6)50-74(47-71,49-72)62-31-23-54(24-32-62)12-16-58-39-69(81-7)44-70(40-58)82-8;1-2-6-4-3-5-1/h4*17-44H,45-50H2,1-8H3;1-4H2
InChIKeyUIBGHSIZRWTJBV-UHFFFAOYSA-N
MW4413.38 g/mol
LogP55.18
Rot. Bonds48

About 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)

1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane) (PubChem CID 139093938) has the molecular formula C300H264O34 and a molecular weight of 4413.38 g/mol. Its IUPAC name is 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane).

Molecular Properties

Compound Name1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)
PubChem CID139093938
Molecular FormulaC300H264O34
Molecular Weight4413.38 g/mol
Exact Mass4409.89
IUPAC Name1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)
SMILESC1COCCO1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1
InChIInChI=1S/4C74H64O8.C4H8O2/c4*1-75-63-33-55(34-64(41-63)76-2)13-9-51-17-25-59(26-18-51)71-45-72(60-27-19-52(20-28-60)10-14-56-35-65(77-3)42-66(36-56)78-4)48-73(46-71,61-29-21-53(22-30-61)11-15-57-37-67(79-5)43-68(38-57)80-6)50-74(47-71,49-72)62-31-23-54(24-32-62)12-16-58-39-69(81-7)44-70(40-58)82-8;1-2-6-4-3-5-1/h4*17-44H,45-50H2,1-8H3;1-4H2
InChIKeyUIBGHSIZRWTJBV-UHFFFAOYSA-N
XLogP55.18
TPSA313.82 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms334
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004413.38
LogP ≤ 555.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)?
The IUPAC name of 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane) (CID 139093938) is 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane).
What is the SMILES notation for 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)?
The canonical SMILES for 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane) is C1COCCO1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.COc1cc(C#Cc2ccc(C34CC5(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)CC(c6ccc(C#Cc7cc(OC)cc(OC)c7)cc6)(C3)CC(c3ccc(C#Cc6cc(OC)cc(OC)c6)cc3)(C4)C5)cc2)cc(OC)c1.
What is the InChIKey of 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)?
The InChIKey is UIBGHSIZRWTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C74H64O8.C4H8O2/c4*1-75-63-33-55(34-64(41-63)76-2)13-9-51-17-25-59(26-18-51)71-45-72(60-27-19-52(20-28-60)10-14-56-35-65(77-3)42-66(36-56)78-4)48-73(46-71,61-29-21-53(22-30-61)11-15-57-37-67(79-5)43-68(38-57)80-6)50-74(47-71,49-72)62-31-23-54(24-32-62)12-16-58-39-69(81-7)44-70(40-58)82-8;1-2-6-4-3-5-1/h4*17-44H,45-50H2,1-8H3;1-4H2.
What are the key properties of 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane)?
1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane) has a molecular weight of 4413.38 g/mol, XLogP of 55.18, 48 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;tetrakis(1,3,5,7-tetrakis[4-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]adamantane) is sourced from PubChem (CID 139093938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).