5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene

C56H74O2 — CID 132820951

IUPAC5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(OCCCCCCCCCC)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C56H74O2/c1-9-11-13-15-17-19-21-23-41-57-52-37-27-45(28-38-52)25-31-48-43-51(56(6,7)8)44-49(54(48)47-33-35-50(36-34-47)55(3,4)5)32-26-46-29-39-53(40-30-46)58-42-24-22-20-18-16-14-12-10-2/h27-30,33-40,43-44H,9-24,41-42H2,1-8H3
InChIKeyTXRKAJFAUKBDIG-UHFFFAOYSA-N
MW779.21 g/mol
LogP15.79
Rot. Bonds21

About 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene

5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene (PubChem CID 132820951) has the molecular formula C56H74O2 and a molecular weight of 779.21 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
PubChem CID132820951
Molecular FormulaC56H74O2
Molecular Weight779.21 g/mol
Exact Mass778.57
IUPAC Name5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(OCCCCCCCCCC)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C56H74O2/c1-9-11-13-15-17-19-21-23-41-57-52-37-27-45(28-38-52)25-31-48-43-51(56(6,7)8)44-49(54(48)47-33-35-50(36-34-47)55(3,4)5)32-26-46-29-39-53(40-30-46)58-42-24-22-20-18-16-14-12-10-2/h27-30,33-40,43-44H,9-24,41-42H2,1-8H3
InChIKeyTXRKAJFAUKBDIG-UHFFFAOYSA-N
XLogP15.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.21
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309
4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 3989767
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene?
The IUPAC name of 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene (CID 132820951) is 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene?
The canonical SMILES for 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene is CCCCCCCCCCOc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(OCCCCCCCCCC)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene?
The InChIKey is TXRKAJFAUKBDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74O2/c1-9-11-13-15-17-19-21-23-41-57-52-37-27-45(28-38-52)25-31-48-43-51(56(6,7)8)44-49(54(48)47-33-35-50(36-34-47)55(3,4)5)32-26-46-29-39-53(40-30-46)58-42-24-22-20-18-16-14-12-10-2/h27-30,33-40,43-44H,9-24,41-42H2,1-8H3.
What are the key properties of 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene?
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene has a molecular weight of 779.21 g/mol, XLogP of 15.79, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 132820951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).