4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine

C114H88N2 — CID 146681874

IUPAC4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine
SMILESCC(C)(C)c1cc(-c2cncc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#Cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cncc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C114H88N2/c1-107(2,3)93-73-89(74-94(81-93)108(4,5)6)103-85-115-86-104(90-75-95(109(7,8)9)82-96(76-90)110(10,11)12)101(103)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-102-105(91-77-97(111(13,14)15)83-98(78-91)112(16,17)18)87-116-88-106(102)92-79-99(113(19,20)21)84-100(80-92)114(22,23)24/h73-88H,1-24H3
InChIKeyUPUQYTRWSPOKIB-UHFFFAOYSA-N
MW1485.97 g/mol
LogP19.00
Rot. Bonds4

About 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine

4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine (PubChem CID 146681874) has the molecular formula C114H88N2 and a molecular weight of 1485.97 g/mol. Its IUPAC name is 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine.

Molecular Properties

Compound Name4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine
PubChem CID146681874
Molecular FormulaC114H88N2
Molecular Weight1485.97 g/mol
Exact Mass1484.69
IUPAC Name4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine
SMILESCC(C)(C)c1cc(-c2cncc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#Cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cncc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C114H88N2/c1-107(2,3)93-73-89(74-94(81-93)108(4,5)6)103-85-115-86-104(90-75-95(109(7,8)9)82-96(76-90)110(10,11)12)101(103)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-102-105(91-77-97(111(13,14)15)83-98(78-91)112(16,17)18)87-116-88-106(102)92-79-99(113(19,20)21)84-100(80-92)114(22,23)24/h73-88H,1-24H3
InChIKeyUPUQYTRWSPOKIB-UHFFFAOYSA-N
XLogP19.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.97
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine with MolForge

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Related Compounds

8-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octa-1,3,5,7-tetraynyl-triethylsilane
CID 146681841
12-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]dodeca-1,3,5,7,9,11-hexaynyl-tri(propan-2-yl)silane
CID 146681851
3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine
CID 146681888
5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine
CID 171757261
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
2-(3,5-ditert-butylphenyl)pyrazine
CID 175590155
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
[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-(3,5-ditert-butylphenyl)benzene;phosphorous acid
CID 162262845
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1,3-ditert-butyl-5-isocyanatobenzene
CID 19840077
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802

Frequently Asked Questions

What is the IUPAC name of 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine?
The IUPAC name of 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine (CID 146681874) is 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine.
What is the SMILES notation for 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine?
The canonical SMILES for 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine is CC(C)(C)c1cc(-c2cncc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#Cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cncc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine?
The InChIKey is UPUQYTRWSPOKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H88N2/c1-107(2,3)93-73-89(74-94(81-93)108(4,5)6)103-85-115-86-104(90-75-95(109(7,8)9)82-96(76-90)110(10,11)12)101(103)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-102-105(91-77-97(111(13,14)15)83-98(78-91)112(16,17)18)87-116-88-106(102)92-79-99(113(19,20)21)84-100(80-92)114(22,23)24/h73-88H,1-24H3.
What are the key properties of 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine?
4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine has a molecular weight of 1485.97 g/mol, XLogP of 19.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine is sourced from PubChem (CID 146681874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).