2-[[4-[2-[3-[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]-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

C156H138Br12 — CID 22836027

IUPAC2-[[4-[2-[3-[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]-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
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#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)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C156H138Br12/c1-91-49-121(151(13,14)15)50-92(2)127(91)85-133-139(157)73-115(74-140(133)158)43-37-109-64-106(65-110(70-109)38-44-116-75-141(159)134(142(160)76-116)86-128-93(3)51-122(52-94(128)4)152(16,17)18)34-31-103-61-104(32-35-107-66-111(39-45-117-77-143(161)135(144(162)78-117)87-129-95(5)53-123(54-96(129)6)153(19,20)21)71-112(67-107)40-46-118-79-145(163)136(146(164)80-118)88-130-97(7)55-124(56-98(130)8)154(22,23)24)63-105(62-103)33-36-108-68-113(41-47-119-81-147(165)137(148(166)82-119)89-131-99(9)57-125(58-100(131)10)155(25,26)27)72-114(69-108)42-48-120-83-149(167)138(150(168)84-120)90-132-101(11)59-126(60-102(132)12)156(28,29)30/h49-84H,85-90H2,1-30H3
InChIKeyRGMMKRCRZAJWPF-UHFFFAOYSA-N
MW2971.67 g/mol
LogP44.47
Rot. Bonds12

About 2-[[4-[2-[3-[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]-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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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 22836027) has the molecular formula C156H138Br12 and a molecular weight of 2971.67 g/mol. Its IUPAC name is 2-[[4-[2-[3-[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]-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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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 CID22836027
Molecular FormulaC156H138Br12
Molecular Weight2971.67 g/mol
Exact Mass2958.10
IUPAC Name2-[[4-[2-[3-[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]-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
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#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)c3)cc(C#Cc3cc(Br)c(Cc4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C156H138Br12/c1-91-49-121(151(13,14)15)50-92(2)127(91)85-133-139(157)73-115(74-140(133)158)43-37-109-64-106(65-110(70-109)38-44-116-75-141(159)134(142(160)76-116)86-128-93(3)51-122(52-94(128)4)152(16,17)18)34-31-103-61-104(32-35-107-66-111(39-45-117-77-143(161)135(144(162)78-117)87-129-95(5)53-123(54-96(129)6)153(19,20)21)71-112(67-107)40-46-118-79-145(163)136(146(164)80-118)88-130-97(7)55-124(56-98(130)8)154(22,23)24)63-105(62-103)33-36-108-68-113(41-47-119-81-147(165)137(148(166)82-119)89-131-99(9)57-125(58-100(131)10)155(25,26)27)72-114(69-108)42-48-120-83-149(167)138(150(168)84-120)90-132-101(11)59-126(60-102(132)12)156(28,29)30/h49-84H,85-90H2,1-30H3
InChIKeyRGMMKRCRZAJWPF-UHFFFAOYSA-N
XLogP44.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002971.67
LogP ≤ 544.47
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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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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6,25-Dibromo-11,20,34,39-tetradodecyltridecacyclo[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(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
CID 101089177
2,6-Di-bromo-9,10-bis((4-hexylphenyl)ethynyl)anthracene
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-[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]-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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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 22836027) is 2-[[4-[2-[3-[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]-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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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 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#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)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-[[4-[2-[3-[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]-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 RGMMKRCRZAJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C156H138Br12/c1-91-49-121(151(13,14)15)50-92(2)127(91)85-133-139(157)73-115(74-140(133)158)43-37-109-64-106(65-110(70-109)38-44-116-75-141(159)134(142(160)76-116)86-128-93(3)51-122(52-94(128)4)152(16,17)18)34-31-103-61-104(32-35-107-66-111(39-45-117-77-143(161)135(144(162)78-117)87-129-95(5)53-123(54-96(129)6)153(19,20)21)71-112(67-107)40-46-118-79-145(163)136(146(164)80-118)88-130-97(7)55-124(56-98(130)8)154(22,23)24)63-105(62-103)33-36-108-68-113(41-47-119-81-147(165)137(148(166)82-119)89-131-99(9)57-125(58-100(131)10)155(25,26)27)72-114(69-108)42-48-120-83-149(167)138(150(168)84-120)90-132-101(11)59-126(60-102(132)12)156(28,29)30/h49-84H,85-90H2,1-30H3.
What are the key properties of 2-[[4-[2-[3-[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]-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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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 2971.67 g/mol, XLogP of 44.47, 12 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-[3,5-bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]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 22836027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).