2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane

C111H102Br8Si — CID 22835466

IUPAC2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#Cc2cc(C#Cc3cc(C#Cc4cc(C#Cc5cc(Br)c(Cc6c(C)cc(C(C)(C)C)cc6C)c(Br)c5)cc(C#Cc5cc(Br)c(Cc6c(C)cc(C(C)(C)C)cc6C)c(Br)c5)c4)cc(C#C[Si](C)(C)C)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C111H102Br8Si/c1-67-38-88(108(9,10)11)39-68(2)92(67)63-96-100(112)55-83(56-101(96)113)32-28-77-46-75(47-78(50-77)29-33-84-57-102(114)97(103(115)58-84)64-93-69(3)40-89(41-70(93)4)109(12,13)14)24-26-81-52-82(54-87(53-81)36-37-120(21,22)23)27-25-76-48-79(30-34-85-59-104(116)98(105(117)60-85)65-94-71(5)42-90(43-72(94)6)110(15,16)17)51-80(49-76)31-35-86-61-106(118)99(107(119)62-86)66-95-73(7)44-91(45-74(95)8)111(18,19)20/h38-62H,63-66H2,1-23H3
InChIKeyCUIHFZCMBKAMTH-UHFFFAOYSA-N
MW2103.35 g/mol
LogP31.43
Rot. Bonds8

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

2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane (PubChem CID 22835466) has the molecular formula C111H102Br8Si and a molecular weight of 2103.35 g/mol. Its IUPAC name is 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
PubChem CID22835466
Molecular FormulaC111H102Br8Si
Molecular Weight2103.35 g/mol
Exact Mass2094.12
IUPAC Name2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#Cc2cc(C#Cc3cc(C#Cc4cc(C#Cc5cc(Br)c(Cc6c(C)cc(C(C)(C)C)cc6C)c(Br)c5)cc(C#Cc5cc(Br)c(Cc6c(C)cc(C(C)(C)C)cc6C)c(Br)c5)c4)cc(C#C[Si](C)(C)C)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C111H102Br8Si/c1-67-38-88(108(9,10)11)39-68(2)92(67)63-96-100(112)55-83(56-101(96)113)32-28-77-46-75(47-78(50-77)29-33-84-57-102(114)97(103(115)58-84)64-93-69(3)40-89(41-70(93)4)109(12,13)14)24-26-81-52-82(54-87(53-81)36-37-120(21,22)23)27-25-76-48-79(30-34-85-59-104(116)98(105(117)60-85)65-94-71(5)42-90(43-72(94)6)110(15,16)17)51-80(49-76)31-35-86-61-106(118)99(107(119)62-86)66-95-73(7)44-91(45-74(95)8)111(18,19)20/h38-62H,63-66H2,1-23H3
InChIKeyCUIHFZCMBKAMTH-UHFFFAOYSA-N
XLogP31.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002103.35
LogP ≤ 531.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

1-Bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene
CID 11274114
2-[2,9-Dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 101432251
2-[2,10-Dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 101432252
[4-Bromo-5-[2,5-dibromo-4-[2-bromo-4,5-bis(triethylsilyl)phenyl]phenyl]-2-triethylsilylphenyl]-triethylsilane;[4-bromo-5-[2,5-dibromo-4-[2-bromo-4,5-bis(trimethylsilyl)phenyl]phenyl]-2-trimethylsilylphenyl]-trimethylsilane;1,4-dibromo-2,5-bis[2-bromo-4,5-bis(trifluoromethyl)phenyl]benzene;tris(1,4-dibromo-2,5-bis(2-bromo-4,5-dimethylphenyl)benzene);1,5-dibromo-2,4-bis(2-bromo-4,5-dimethylphenyl)benzene;1,4-dibromo-2,5-bis(2-bromophenyl)benzene;1,5-dibromo-2,4-bis(2-bromophenyl)benzene;1,4-dibromo-2,5-bis(2-bromophenyl)-3,6-bis(trifluoromethyl)benzene;bis(1,4-dibromo-2,5-bis(2-bromophenyl)-3,6-dimethylbenzene);[2,5-dibromo-3,6-bis(2-bromophenyl)-4-trimethylsilylphenyl]-trimethylsilane;1,4-dibromo-2,5-bis(2-bromo-3,4,5,6-tetramethylphenyl)-3,6-dimethylbenzene
CID 160028271
1-bromo-8-[(E)-2-(8-bromo-4,6-ditert-butylphenanthren-1-yl)ethenyl]-3,5-ditert-butylphenanthrene
CID 11377722
9-Bromo-10-[3,5-ditert-butyl-7-[10-[3,5-ditert-butyl-7-[10-[3,5-ditert-butyl-7-[10-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)anthracen-9-yl]hepta-3,4-dien-1,6-diynyl]anthracen-9-yl]hepta-3,4-dien-1,6-diynyl]anthracen-9-yl]hepta-3,4-dien-1,6-diynyl]anthracene
CID 12167060
2-[2,3-Dibromo-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 101807404
4,10-Dibromo-6,12-bis((triisopropylsilyl)ethynyl)dibenzo[def,mno]chrysene
CID 122400584
Tri(propan-2-yl)-[2-[2,3,8,9-tetrabromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl]silane
CID 134954089
9-bromo-4-[(E)-2-(9-bromo-1,11,13-tritert-butylpicen-4-yl)ethenyl]-1,11,13-tritert-butylpicene
CID 134983148
1-Bromo-16-(16-bromo-3,6,11,14-tetratert-butyltetraphenylen-1-yl)-3,6,11,14-tetratert-butyltetraphenylene
CID 137295359
Bromo-NODIPS-Pentacene
CID 138393429

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane (CID 22835466) is 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane is Cc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#Cc2cc(C#Cc3cc(C#Cc4cc(C#Cc5cc(Br)c(Cc6c(C)cc(C(C)(C)C)cc6C)c(Br)c5)cc(C#Cc5cc(Br)c(Cc6c(C)cc(C(C)(C)C)cc6C)c(Br)c5)c4)cc(C#C[Si](C)(C)C)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br.
What is the InChIKey of 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
The InChIKey is CUIHFZCMBKAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H102Br8Si/c1-67-38-88(108(9,10)11)39-68(2)92(67)63-96-100(112)55-83(56-101(96)113)32-28-77-46-75(47-78(50-77)29-33-84-57-102(114)97(103(115)58-84)64-93-69(3)40-89(41-70(93)4)109(12,13)14)24-26-81-52-82(54-87(53-81)36-37-120(21,22)23)27-25-76-48-79(30-34-85-59-104(116)98(105(117)60-85)65-94-71(5)42-90(43-72(94)6)110(15,16)17)51-80(49-76)31-35-86-61-106(118)99(107(119)62-86)66-95-73(7)44-91(45-74(95)8)111(18,19)20/h38-62H,63-66H2,1-23H3.
What are the key properties of 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane?
2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 2103.35 g/mol, XLogP of 31.43, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 22835466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).