2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene

C102H122O4 — CID 139474341

IUPAC2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene
SMILESCOc1c(C(C)(C)C)cc(C#Cc2cc(C(C)(C)C)cc(C#Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c2-c2ccc3cc4cc(-c5c(C#Cc6cc(C(C)(C)C)c(OC)c(C(C)(C)C)c6)cc(C(C)(C)C)cc5C#Cc5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)ccc4cc3c2)cc1C(C)(C)C
InChIInChI=1S/C102H122O4/c1-93(2,3)77-59-71(39-35-63-47-79(95(7,8)9)89(103-31)80(48-63)96(10,11)12)87(72(60-77)40-36-64-49-81(97(13,14)15)90(104-32)82(50-64)98(16,17)18)69-45-43-67-56-76-58-70(46-44-68(76)55-75(67)57-69)88-73(41-37-65-51-83(99(19,20)21)91(105-33)84(52-65)100(22,23)24)61-78(94(4,5)6)62-74(88)42-38-66-53-85(101(25,26)27)92(106-34)86(54-66)102(28,29)30/h43-62H,1-34H3
InChIKeyMQTAWDKBPMZRKU-UHFFFAOYSA-N
MW1412.09 g/mol
LogP25.94
Rot. Bonds6

About 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene

2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene (PubChem CID 139474341) has the molecular formula C102H122O4 and a molecular weight of 1412.09 g/mol. Its IUPAC name is 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene.

Molecular Properties

Compound Name2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene
PubChem CID139474341
Molecular FormulaC102H122O4
Molecular Weight1412.09 g/mol
Exact Mass1410.93
IUPAC Name2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene
SMILESCOc1c(C(C)(C)C)cc(C#Cc2cc(C(C)(C)C)cc(C#Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c2-c2ccc3cc4cc(-c5c(C#Cc6cc(C(C)(C)C)c(OC)c(C(C)(C)C)c6)cc(C(C)(C)C)cc5C#Cc5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)ccc4cc3c2)cc1C(C)(C)C
InChIInChI=1S/C102H122O4/c1-93(2,3)77-59-71(39-35-63-47-79(95(7,8)9)89(103-31)80(48-63)96(10,11)12)87(72(60-77)40-36-64-49-81(97(13,14)15)90(104-32)82(50-64)98(16,17)18)69-45-43-67-56-76-58-70(46-44-68(76)55-75(67)57-69)88-73(41-37-65-51-83(99(19,20)21)91(105-33)84(52-65)100(22,23)24)61-78(94(4,5)6)62-74(88)42-38-66-53-85(101(25,26)27)92(106-34)86(54-66)102(28,29)30/h43-62H,1-34H3
InChIKeyMQTAWDKBPMZRKU-UHFFFAOYSA-N
XLogP25.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001412.09
LogP ≤ 525.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene?
The IUPAC name of 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene (CID 139474341) is 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene.
What is the SMILES notation for 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene?
The canonical SMILES for 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene is COc1c(C(C)(C)C)cc(C#Cc2cc(C(C)(C)C)cc(C#Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)c2-c2ccc3cc4cc(-c5c(C#Cc6cc(C(C)(C)C)c(OC)c(C(C)(C)C)c6)cc(C(C)(C)C)cc5C#Cc5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)ccc4cc3c2)cc1C(C)(C)C.
What is the InChIKey of 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene?
The InChIKey is MQTAWDKBPMZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H122O4/c1-93(2,3)77-59-71(39-35-63-47-79(95(7,8)9)89(103-31)80(48-63)96(10,11)12)87(72(60-77)40-36-64-49-81(97(13,14)15)90(104-32)82(50-64)98(16,17)18)69-45-43-67-56-76-58-70(46-44-68(76)55-75(67)57-69)88-73(41-37-65-51-83(99(19,20)21)91(105-33)84(52-65)100(22,23)24)61-78(94(4,5)6)62-74(88)42-38-66-53-85(101(25,26)27)92(106-34)86(54-66)102(28,29)30/h43-62H,1-34H3.
What are the key properties of 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene?
2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene has a molecular weight of 1412.09 g/mol, XLogP of 25.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene is sourced from PubChem (CID 139474341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).