4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene

C64H106O2 — CID 11643656

IUPAC4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
SMILESC#Cc1cc(C(C)(C)C)ccc1OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc(C(C)(C)C)cc1C#C
InChIInChI=1S/C64H106O2/c1-9-57-55-59(63(3,4)5)49-51-61(57)65-53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-66-62-52-50-60(64(6,7)8)56-58(62)10-2/h1-2,49-52,55-56H,11-48,53-54H2,3-8H3
InChIKeySIJYLPMQJHLKOT-UHFFFAOYSA-N
MW907.55 g/mol
LogP20.53
Rot. Bonds43

About 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene

4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene (PubChem CID 11643656) has the molecular formula C64H106O2 and a molecular weight of 907.55 g/mol. Its IUPAC name is 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
PubChem CID11643656
Molecular FormulaC64H106O2
Molecular Weight907.55 g/mol
Exact Mass906.82
IUPAC Name4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
SMILESC#Cc1cc(C(C)(C)C)ccc1OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc(C(C)(C)C)cc1C#C
InChIInChI=1S/C64H106O2/c1-9-57-55-59(63(3,4)5)49-51-61(57)65-53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-66-62-52-50-60(64(6,7)8)56-58(62)10-2/h1-2,49-52,55-56H,11-48,53-54H2,3-8H3
InChIKeySIJYLPMQJHLKOT-UHFFFAOYSA-N
XLogP20.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.55
LogP ≤ 520.53
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'}

Analyze 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene?
The IUPAC name of 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene (CID 11643656) is 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene.
What is the SMILES notation for 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene?
The canonical SMILES for 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene is C#Cc1cc(C(C)(C)C)ccc1OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc(C(C)(C)C)cc1C#C.
What is the InChIKey of 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene?
The InChIKey is SIJYLPMQJHLKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H106O2/c1-9-57-55-59(63(3,4)5)49-51-61(57)65-53-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-66-62-52-50-60(64(6,7)8)56-58(62)10-2/h1-2,49-52,55-56H,11-48,53-54H2,3-8H3.
What are the key properties of 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene?
4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene has a molecular weight of 907.55 g/mol, XLogP of 20.53, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene is sourced from PubChem (CID 11643656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).