2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene

C108H94Br8 — CID 22835353

IUPAC2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
SMILESC#Cc1cc(C#Cc2cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc(C#Cc2cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)c1
InChIInChI=1S/C108H94Br8/c1-22-72-43-73(23-25-75-46-77(27-31-81-52-97(109)93(98(110)53-81)60-89-64(2)35-85(36-65(89)3)105(10,11)12)50-78(47-75)28-32-82-54-99(111)94(100(112)55-82)61-90-66(4)37-86(38-67(90)5)106(13,14)15)45-74(44-72)24-26-76-48-79(29-33-83-56-101(113)95(102(114)57-83)62-91-68(6)39-87(40-69(91)7)107(16,17)18)51-80(49-76)30-34-84-58-103(115)96(104(116)59-84)63-92-70(8)41-88(42-71(92)9)108(19,20)21/h1,35-59H,60-63H2,2-21H3
InChIKeyIJONSQZNWMCCRT-UHFFFAOYSA-N
MW2031.17 g/mol
LogP30.19
Rot. Bonds8

About 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene

2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene (PubChem CID 22835353) has the molecular formula C108H94Br8 and a molecular weight of 2031.17 g/mol. Its IUPAC name is 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
PubChem CID22835353
Molecular FormulaC108H94Br8
Molecular Weight2031.17 g/mol
Exact Mass2022.08
IUPAC Name2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
SMILESC#Cc1cc(C#Cc2cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc(C#Cc2cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)c1
InChIInChI=1S/C108H94Br8/c1-22-72-43-73(23-25-75-46-77(27-31-81-52-97(109)93(98(110)53-81)60-89-64(2)35-85(36-65(89)3)105(10,11)12)50-78(47-75)28-32-82-54-99(111)94(100(112)55-82)61-90-66(4)37-86(38-67(90)5)106(13,14)15)45-74(44-72)24-26-76-48-79(29-33-83-56-101(113)95(102(114)57-83)62-91-68(6)39-87(40-69(91)7)107(16,17)18)51-80(49-76)30-34-84-58-103(115)96(104(116)59-84)63-92-70(8)41-88(42-71(92)9)108(19,20)21/h1,35-59H,60-63H2,2-21H3
InChIKeyIJONSQZNWMCCRT-UHFFFAOYSA-N
XLogP30.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002031.17
LogP ≤ 530.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene with MolForge

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Related Compounds

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2,3-Dibromo-1,4-bis(4,4,4-triphenylbut-1-ynyl)benzene
CID 393452
1-Bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene
CID 11274114
2-Bromo-1-[2-(2-methyl-5-phenylphenyl)ethenyl]-4-phenylbenzene
CID 78128169
6-Bromo-11,20,25,34,39-pentatert-butyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 15535918
1,4-Bis(4-bromophenyl)-2,3,5,6-tetrakis(4-t-butylphenyl)benzene
CID 25243519
2,6-Di-bromo-9,10-bis((4-hexylphenyl)ethynyl)anthracene
CID 101516521
3'-Bromo-4',5',6'-triphenyl-1,1':2',1''-terphenyl
CID 145742286
1,3-Dibromo-5-[2-(3,5-dibromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene;1,3-dibromo-5-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]-2-methylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 169426455
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
CID 11320654
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CID 11377722

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
The IUPAC name of 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene (CID 22835353) is 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene.
What is the SMILES notation for 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
The canonical SMILES for 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene is C#Cc1cc(C#Cc2cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc(C#Cc2cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)c1.
What is the InChIKey of 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
The InChIKey is IJONSQZNWMCCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H94Br8/c1-22-72-43-73(23-25-75-46-77(27-31-81-52-97(109)93(98(110)53-81)60-89-64(2)35-85(36-65(89)3)105(10,11)12)50-78(47-75)28-32-82-54-99(111)94(100(112)55-82)61-90-66(4)37-86(38-67(90)5)106(13,14)15)45-74(44-72)24-26-76-48-79(29-33-83-56-101(113)95(102(114)57-83)62-91-68(6)39-87(40-69(91)7)107(16,17)18)51-80(49-76)30-34-84-58-103(115)96(104(116)59-84)63-92-70(8)41-88(42-71(92)9)108(19,20)21/h1,35-59H,60-63H2,2-21H3.
What are the key properties of 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene?
2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene has a molecular weight of 2031.17 g/mol, XLogP of 30.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-[2-[3-[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]-5-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dibromophenyl]methyl]-5-tert-butyl-1,3-dimethylbenzene is sourced from PubChem (CID 22835353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).