3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene

C111H110O3 — CID 101207272

IUPAC3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
SMILESCOc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C#Cc1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(OC)cc1C#Cc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OC
InChIInChI=1S/C111H110O3/c1-104(2,3)86-53-71(54-87(67-86)105(4,5)6)37-41-77-61-84(99(112-25)64-80(77)43-39-73-57-90(108(13,14)15)69-91(58-73)109(16,17)18)49-46-79-63-83(48-45-75-51-52-98-96-35-29-32-76-31-28-34-95(102(76)96)97-36-30-33-94(75)103(97)98)101(114-27)66-82(79)47-50-85-62-78(42-38-72-55-88(106(7,8)9)68-89(56-72)107(10,11)12)81(65-100(85)113-26)44-40-74-59-92(110(19,20)21)70-93(60-74)111(22,23)24/h28-36,51-70H,1-27H3
InChIKeyCDKMHEBGDGSHIW-UHFFFAOYSA-N
MW1492.10 g/mol
LogP25.94
Rot. Bonds3

About 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene

3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene (PubChem CID 101207272) has the molecular formula C111H110O3 and a molecular weight of 1492.10 g/mol. Its IUPAC name is 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene.

Molecular Properties

Compound Name3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
PubChem CID101207272
Molecular FormulaC111H110O3
Molecular Weight1492.10 g/mol
Exact Mass1490.85
IUPAC Name3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
SMILESCOc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C#Cc1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(OC)cc1C#Cc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OC
InChIInChI=1S/C111H110O3/c1-104(2,3)86-53-71(54-87(67-86)105(4,5)6)37-41-77-61-84(99(112-25)64-80(77)43-39-73-57-90(108(13,14)15)69-91(58-73)109(16,17)18)49-46-79-63-83(48-45-75-51-52-98-96-35-29-32-76-31-28-34-95(102(76)96)97-36-30-33-94(75)103(97)98)101(114-27)66-82(79)47-50-85-62-78(42-38-72-55-88(106(7,8)9)68-89(56-72)107(10,11)12)81(65-100(85)113-26)44-40-74-59-92(110(19,20)21)70-93(60-74)111(22,23)24/h28-36,51-70H,1-27H3
InChIKeyCDKMHEBGDGSHIW-UHFFFAOYSA-N
XLogP25.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001492.10
LogP ≤ 525.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene?
The IUPAC name of 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene (CID 101207272) is 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene.
What is the SMILES notation for 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene?
The canonical SMILES for 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene is COc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1C#Cc1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(OC)cc1C#Cc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1OC.
What is the InChIKey of 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene?
The InChIKey is CDKMHEBGDGSHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H110O3/c1-104(2,3)86-53-71(54-87(67-86)105(4,5)6)37-41-77-61-84(99(112-25)64-80(77)43-39-73-57-90(108(13,14)15)69-91(58-73)109(16,17)18)49-46-79-63-83(48-45-75-51-52-98-96-35-29-32-76-31-28-34-95(102(76)96)97-36-30-33-94(75)103(97)98)101(114-27)66-82(79)47-50-85-62-78(42-38-72-55-88(106(7,8)9)68-89(56-72)107(10,11)12)81(65-100(85)113-26)44-40-74-59-92(110(19,20)21)70-93(60-74)111(22,23)24/h28-36,51-70H,1-27H3.
What are the key properties of 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene?
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene has a molecular weight of 1492.10 g/mol, XLogP of 25.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene is sourced from PubChem (CID 101207272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).