1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene

C130H126 — CID 46856495

IUPAC1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C130H126/c1-117(2,3)99-81-100(118(4,5)6)88-111(87-99)129(112-89-101(119(7,8)9)82-102(90-112)120(10,11)12,113-91-103(121(13,14)15)83-104(92-113)122(16,17)18)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-130(114-93-105(123(19,20)21)84-106(94-114)124(22,23)24,115-95-107(125(25,26)27)85-108(96-115)126(28,29)30)116-97-109(127(31,32)33)86-110(98-116)128(34,35)36/h81-98H,1-36H3
InChIKeyBHDPHPUTGOGFCY-UHFFFAOYSA-N
MW1688.44 g/mol
LogP24.70
Rot. Bonds6

About 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene

1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene (PubChem CID 46856495) has the molecular formula C130H126 and a molecular weight of 1688.44 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene
PubChem CID46856495
Molecular FormulaC130H126
Molecular Weight1688.44 g/mol
Exact Mass1686.99
IUPAC Name1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C130H126/c1-117(2,3)99-81-100(118(4,5)6)88-111(87-99)129(112-89-101(119(7,8)9)82-102(90-112)120(10,11)12,113-91-103(121(13,14)15)83-104(92-113)122(16,17)18)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-130(114-93-105(123(19,20)21)84-106(94-114)124(22,23)24,115-95-107(125(25,26)27)85-108(96-115)126(28,29)30)116-97-109(127(31,32)33)86-110(98-116)128(34,35)36/h81-98H,1-36H3
InChIKeyBHDPHPUTGOGFCY-UHFFFAOYSA-N
XLogP24.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.44
LogP ≤ 524.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene with MolForge

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Related Compounds

1-[1,1-bis(3,5-ditert-butylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaynyl]-3,5-ditert-butylbenzene
CID 46856501
1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene
CID 46849152
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
5-(6-bromohex-1-ynyl)-1,3-difluoro-2-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]benzene
CID 46850149
6-[3,5-difluoro-4-[5,5,5-tris(3,5-ditert-butylphenyl)penta-1,3-diynyl]phenyl]hex-5-yn-1-ol
CID 46850148
3,5-ditert-butylbenzonitrile
CID 3682565
(3,5-ditert-butylphenyl)-diphenylsilane
CID 150839348
copper(1+);1,3-ditert-butyl-5-ethynylbenzene
CID 152753301
[2,5-bis(3,5-ditert-butylphenyl)cyclopenta-2,4-dien-1-yl]-[2,5-bis(3,5-ditert-butylphenyl)cyclopenta-2,4-dien-1-yl]bismuthanylidenebismuthane
CID 177390862
1,3-ditert-butyl-5-[2-(3,5-ditert-butylphenyl)ethenyl]benzene
CID 4625492
bis(3,5-ditert-butylphenyl)phosphane
CID 4191558

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene (CID 46856495) is 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene is CC(C)(C)c1cc(C(C)(C)C)cc(C(C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene?
The InChIKey is BHDPHPUTGOGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H126/c1-117(2,3)99-81-100(118(4,5)6)88-111(87-99)129(112-89-101(119(7,8)9)82-102(90-112)120(10,11)12,113-91-103(121(13,14)15)83-104(92-113)122(16,17)18)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-130(114-93-105(123(19,20)21)84-106(94-114)124(22,23)24,115-95-107(125(25,26)27)85-108(96-115)126(28,29)30)116-97-109(127(31,32)33)86-110(98-116)128(34,35)36/h81-98H,1-36H3.
What are the key properties of 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene?
1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene has a molecular weight of 1688.44 g/mol, XLogP of 24.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[1,1,46,46,46-pentakis(3,5-ditert-butylphenyl)hexatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-docosaynyl]benzene is sourced from PubChem (CID 46856495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).