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

C40H46O2 — CID 11512413

IUPAC4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde
SMILESCC(C)(C)c1cc(C#Cc2cc(C=O)c(C=O)cc2C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H46O2/c1-37(2,3)33-17-27(18-34(23-33)38(4,5)6)13-15-29-21-31(25-41)32(26-42)22-30(29)16-14-28-19-35(39(7,8)9)24-36(20-28)40(10,11)12/h17-26H,1-12H3
InChIKeyCGTYZISKYQYFAB-UHFFFAOYSA-N
MW558.81 g/mol
LogP9.30
Rot. Bonds2

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

4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde (PubChem CID 11512413) has the molecular formula C40H46O2 and a molecular weight of 558.81 g/mol. Its IUPAC name is 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde.

Molecular Properties

Compound Name4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde
PubChem CID11512413
Molecular FormulaC40H46O2
Molecular Weight558.81 g/mol
Exact Mass558.35
IUPAC Name4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde
SMILESCC(C)(C)c1cc(C#Cc2cc(C=O)c(C=O)cc2C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H46O2/c1-37(2,3)33-17-27(18-34(23-33)38(4,5)6)13-15-29-21-31(25-41)32(26-42)22-30(29)16-14-28-19-35(39(7,8)9)24-36(20-28)40(10,11)12/h17-26H,1-12H3
InChIKeyCGTYZISKYQYFAB-UHFFFAOYSA-N
XLogP9.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
CID 10965619
1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
CID 101447775
3-tert-butyl-2-hydroxy-5-[2-(4-hydroxyphenyl)ethynyl]benzaldehyde
CID 11709122
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
CID 102319621
[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
CID 20609333
3,5-ditert-butylbenzonitrile
CID 3682565
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
CID 11434253
copper(1+);1,3-ditert-butyl-5-ethynylbenzene
CID 152753301
2-tert-butyl-6,8-dimethylpyrene-4,10-dicarbaldehyde
CID 102581625
3-tert-butyl-5-(2-hydroxypropan-2-yl)benzaldehyde
CID 90399750
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
CID 101207272

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde?
The IUPAC name of 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde (CID 11512413) is 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde.
What is the SMILES notation for 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde?
The canonical SMILES for 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde is CC(C)(C)c1cc(C#Cc2cc(C=O)c(C=O)cc2C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde?
The InChIKey is CGTYZISKYQYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O2/c1-37(2,3)33-17-27(18-34(23-33)38(4,5)6)13-15-29-21-31(25-41)32(26-42)22-30(29)16-14-28-19-35(39(7,8)9)24-36(20-28)40(10,11)12/h17-26H,1-12H3.
What are the key properties of 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde?
4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde has a molecular weight of 558.81 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde is sourced from PubChem (CID 11512413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).