1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene

C56H72Br2 — CID 101431383

IUPAC1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene
SMILESCC#Cc1cc(CCCCCCCCCCCCCC)ccc1C#Cc1cc(Br)c(C#Cc2ccc(CCCCCCCCCCCCCC)cc2C#CC)cc1Br
InChIInChI=1S/C56H72Br2/c1-5-9-11-13-15-17-19-21-23-25-27-29-33-47-35-37-49(51(43-47)31-7-3)39-41-53-45-56(58)54(46-55(53)57)42-40-50-38-36-48(44-52(50)32-8-4)34-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-38,43-46H,5-6,9-30,33-34H2,1-4H3
InChIKeyQHDAUHFNOVNXHH-UHFFFAOYSA-N
MW905.00 g/mol
LogP17.24
Rot. Bonds26

About 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene

1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene (PubChem CID 101431383) has the molecular formula C56H72Br2 and a molecular weight of 905.00 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene
PubChem CID101431383
Molecular FormulaC56H72Br2
Molecular Weight905.00 g/mol
Exact Mass902.40
IUPAC Name1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene
SMILESCC#Cc1cc(CCCCCCCCCCCCCC)ccc1C#Cc1cc(Br)c(C#Cc2ccc(CCCCCCCCCCCCCC)cc2C#CC)cc1Br
InChIInChI=1S/C56H72Br2/c1-5-9-11-13-15-17-19-21-23-25-27-29-33-47-35-37-49(51(43-47)31-7-3)39-41-53-45-56(58)54(46-55(53)57)42-40-50-38-36-48(44-52(50)32-8-4)34-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-38,43-46H,5-6,9-30,33-34H2,1-4H3
InChIKeyQHDAUHFNOVNXHH-UHFFFAOYSA-N
XLogP17.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.00
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
CID 141465745
1,2-dibromo-4-hexylbenzene
CID 54422362
1-bromo-2,4,5-tris[2-(4-octoxyphenyl)ethynyl]benzene
CID 86088309
2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
CID 118039414
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-[5-decyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
CID 11489252
6,7,14,15,22,23-hexakis[2-(4-dodecylphenyl)ethynyl]tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
CID 101477743
9,10-dibromo-2,6-didecylanthracene
CID 141357715
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene?
The IUPAC name of 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene (CID 101431383) is 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene is CC#Cc1cc(CCCCCCCCCCCCCC)ccc1C#Cc1cc(Br)c(C#Cc2ccc(CCCCCCCCCCCCCC)cc2C#CC)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene?
The InChIKey is QHDAUHFNOVNXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72Br2/c1-5-9-11-13-15-17-19-21-23-25-27-29-33-47-35-37-49(51(43-47)31-7-3)39-41-53-45-56(58)54(46-55(53)57)42-40-50-38-36-48(44-52(50)32-8-4)34-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-38,43-46H,5-6,9-30,33-34H2,1-4H3.
What are the key properties of 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene?
1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene has a molecular weight of 905.00 g/mol, XLogP of 17.24, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene is sourced from PubChem (CID 101431383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).