1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene

C50H62Br4O2 — CID 11105081

IUPAC1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene
SMILESCCCCCCCCOc1cc(C#CC(=C(Br)Br)c2ccc(C(C)(C)C)cc2)c(OCCCCCCCC)cc1C#CC(=C(Br)Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C50H62Br4O2/c1-9-11-13-15-17-19-33-55-45-35-40(26-32-44(48(53)54)38-23-29-42(30-24-38)50(6,7)8)46(56-34-20-18-16-14-12-10-2)36-39(45)25-31-43(47(51)52)37-21-27-41(28-22-37)49(3,4)5/h21-24,27-30,35-36H,9-20,33-34H2,1-8H3
InChIKeyGMUGFOMOTGADDL-UHFFFAOYSA-N
MW1014.66 g/mol
LogP16.78
Rot. Bonds18

About 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene

1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene (PubChem CID 11105081) has the molecular formula C50H62Br4O2 and a molecular weight of 1014.66 g/mol. Its IUPAC name is 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene.

Molecular Properties

Compound Name1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene
PubChem CID11105081
Molecular FormulaC50H62Br4O2
Molecular Weight1014.66 g/mol
Exact Mass1010.15
IUPAC Name1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene
SMILESCCCCCCCCOc1cc(C#CC(=C(Br)Br)c2ccc(C(C)(C)C)cc2)c(OCCCCCCCC)cc1C#CC(=C(Br)Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C50H62Br4O2/c1-9-11-13-15-17-19-33-55-45-35-40(26-32-44(48(53)54)38-23-29-42(30-24-38)50(6,7)8)46(56-34-20-18-16-14-12-10-2)36-39(45)25-31-43(47(51)52)37-21-27-41(28-22-37)49(3,4)5/h21-24,27-30,35-36H,9-20,33-34H2,1-8H3
InChIKeyGMUGFOMOTGADDL-UHFFFAOYSA-N
XLogP16.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.66
LogP ≤ 516.78
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

2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
tridecyl 4-tert-butylbenzoate
CID 91724016
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene?
The IUPAC name of 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene (CID 11105081) is 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene.
What is the SMILES notation for 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene?
The canonical SMILES for 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene is CCCCCCCCOc1cc(C#CC(=C(Br)Br)c2ccc(C(C)(C)C)cc2)c(OCCCCCCCC)cc1C#CC(=C(Br)Br)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene?
The InChIKey is GMUGFOMOTGADDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62Br4O2/c1-9-11-13-15-17-19-33-55-45-35-40(26-32-44(48(53)54)38-23-29-42(30-24-38)50(6,7)8)46(56-34-20-18-16-14-12-10-2)36-39(45)25-31-43(47(51)52)37-21-27-41(28-22-37)49(3,4)5/h21-24,27-30,35-36H,9-20,33-34H2,1-8H3.
What are the key properties of 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene?
1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene has a molecular weight of 1014.66 g/mol, XLogP of 16.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene is sourced from PubChem (CID 11105081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).