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

C50H54 — CID 44520678

IUPAC1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
SMILESCC(C)(C)c1ccc(C#Cc2cc(-c3ccc(C(C)(C)C)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C50H54/c1-47(2,3)41-25-15-35(16-26-41)13-19-39-33-46(38-23-31-44(32-24-38)50(10,11)12)40(20-14-36-17-27-42(28-18-36)48(4,5)6)34-45(39)37-21-29-43(30-22-37)49(7,8)9/h15-18,21-34H,1-12H3
InChIKeyUGJOUKLQURWUAG-UHFFFAOYSA-N
MW654.98 g/mol
LogP13.01
Rot. Bonds2

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

1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene (PubChem CID 44520678) has the molecular formula C50H54 and a molecular weight of 654.98 g/mol. Its IUPAC name is 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
PubChem CID44520678
Molecular FormulaC50H54
Molecular Weight654.98 g/mol
Exact Mass654.42
IUPAC Name1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
SMILESCC(C)(C)c1ccc(C#Cc2cc(-c3ccc(C(C)(C)C)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C50H54/c1-47(2,3)41-25-15-35(16-26-41)13-19-39-33-46(38-23-31-44(32-24-38)50(10,11)12)40(20-14-36-17-27-42(28-18-36)48(4,5)6)34-45(39)37-21-29-43(30-22-37)49(7,8)9/h15-18,21-34H,1-12H3
InChIKeyUGJOUKLQURWUAG-UHFFFAOYSA-N
XLogP13.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
2-[4-[2-[2-[3,5-bis[2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]thiophen-2-yl]-5-[2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]thiophen-3-yl]ethynyl]phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 101402638
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
2-[2-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]naphthalene
CID 155766410
1,8-di(anthracen-9-yl)-3,6-bis[2-(4-tert-butylphenyl)ethynyl]pyrene;1,8-di(anthracen-9-yl)-3,6-bis(2-phenylethynyl)pyrene
CID 159260924
3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine
CID 132500605
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
CID 132820951
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene (CID 44520678) is 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene is CC(C)(C)c1ccc(C#Cc2cc(-c3ccc(C(C)(C)C)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene?
The InChIKey is UGJOUKLQURWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54/c1-47(2,3)41-25-15-35(16-26-41)13-19-39-33-46(38-23-31-44(32-24-38)50(10,11)12)40(20-14-36-17-27-42(28-18-36)48(4,5)6)34-45(39)37-21-29-43(30-22-37)49(7,8)9/h15-18,21-34H,1-12H3.
What are the key properties of 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene?
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene has a molecular weight of 654.98 g/mol, XLogP of 13.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene is sourced from PubChem (CID 44520678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).