2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene

C70H108Br2 — CID 118039414

IUPAC2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
SMILESCCCCCCCCCCCCc1cc2cc(Br)c(C#Cc3cc4cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)cc4cc3Br)cc2cc1CCCCCCCCCCCC
InChIInChI=1S/C70H108Br2/c1-5-9-13-17-21-25-29-33-37-41-45-59-51-65-55-63(69(71)57-67(65)53-61(59)47-43-39-35-31-27-23-19-15-11-7-3)49-50-64-56-66-52-60(46-42-38-34-30-26-22-18-14-10-6-2)62(54-68(66)58-70(64)72)48-44-40-36-32-28-24-20-16-12-8-4/h51-58H,5-48H2,1-4H3
InChIKeyBGDZQNNWAZJWGA-UHFFFAOYSA-N
MW1109.44 g/mol
LogP24.77
Rot. Bonds44

About 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene

2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene (PubChem CID 118039414) has the molecular formula C70H108Br2 and a molecular weight of 1109.44 g/mol. Its IUPAC name is 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene.

Molecular Properties

Compound Name2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
PubChem CID118039414
Molecular FormulaC70H108Br2
Molecular Weight1109.44 g/mol
Exact Mass1106.68
IUPAC Name2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
SMILESCCCCCCCCCCCCc1cc2cc(Br)c(C#Cc3cc4cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)cc4cc3Br)cc2cc1CCCCCCCCCCCC
InChIInChI=1S/C70H108Br2/c1-5-9-13-17-21-25-29-33-37-41-45-59-51-65-55-63(69(71)57-67(65)53-61(59)47-43-39-35-31-27-23-19-15-11-7-3)49-50-64-56-66-52-60(46-42-38-34-30-26-22-18-14-10-6-2)62(54-68(66)58-70(64)72)48-44-40-36-32-28-24-20-16-12-8-4/h51-58H,5-48H2,1-4H3
InChIKeyBGDZQNNWAZJWGA-UHFFFAOYSA-N
XLogP24.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.44
LogP ≤ 524.77
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

8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 46220875
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
7-bromo-2-decyl-6-(2-phenylethynyl)benzo[f][1]benzothiole
CID 153456415
2,3-dioctadecylpentacene
CID 91251003
2,3-diheptylanthracene
CID 14089075
2,3,8,9-tetrabutyltetracene
CID 102053257
2,3,10,11-tetrahexylpicene
CID 58426532
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,4-dibromo-2,5-bis[2-(2-prop-1-ynyl-4-tetradecylphenyl)ethynyl]benzene
CID 101431383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene?
The IUPAC name of 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene (CID 118039414) is 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene.
What is the SMILES notation for 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene?
The canonical SMILES for 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene is CCCCCCCCCCCCc1cc2cc(Br)c(C#Cc3cc4cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)cc4cc3Br)cc2cc1CCCCCCCCCCCC.
What is the InChIKey of 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene?
The InChIKey is BGDZQNNWAZJWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H108Br2/c1-5-9-13-17-21-25-29-33-37-41-45-59-51-65-55-63(69(71)57-67(65)53-61(59)47-43-39-35-31-27-23-19-15-11-7-3)49-50-64-56-66-52-60(46-42-38-34-30-26-22-18-14-10-6-2)62(54-68(66)58-70(64)72)48-44-40-36-32-28-24-20-16-12-8-4/h51-58H,5-48H2,1-4H3.
What are the key properties of 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene?
2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene has a molecular weight of 1109.44 g/mol, XLogP of 24.77, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene is sourced from PubChem (CID 118039414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).