3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine

C83H91N7 — CID 71553206

IUPAC3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine
SMILESCC(C)(C)c1ccc(C(c2ccc(-n3cc(-c4cncc(-c5cn(-c6ccc(C(c7ccc(C(C)(C)C)cc7)(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)nn5)c4)nn3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C83H91N7/c1-76(2,3)58-19-31-64(32-20-58)82(65-33-21-59(22-34-65)77(4,5)6,66-35-23-60(24-36-66)78(7,8)9)70-43-47-72(48-44-70)89-54-74(85-87-89)56-51-57(53-84-52-56)75-55-90(88-86-75)73-49-45-71(46-50-73)83(67-37-25-61(26-38-67)79(10,11)12,68-39-27-62(28-40-68)80(13,14)15)69-41-29-63(30-42-69)81(16,17)18/h19-55H,1-18H3
InChIKeyKAEUIGDWQOTLOP-UHFFFAOYSA-N
MW1186.69 g/mol
LogP20.13
Rot. Bonds12

About 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine

3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine (PubChem CID 71553206) has the molecular formula C83H91N7 and a molecular weight of 1186.69 g/mol. Its IUPAC name is 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine
PubChem CID71553206
Molecular FormulaC83H91N7
Molecular Weight1186.69 g/mol
Exact Mass1185.73
IUPAC Name3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine
SMILESCC(C)(C)c1ccc(C(c2ccc(-n3cc(-c4cncc(-c5cn(-c6ccc(C(c7ccc(C(C)(C)C)cc7)(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)nn5)c4)nn3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C83H91N7/c1-76(2,3)58-19-31-64(32-20-58)82(65-33-21-59(22-34-65)77(4,5)6,66-35-23-60(24-36-66)78(7,8)9)70-43-47-72(48-44-70)89-54-74(85-87-89)56-51-57(53-84-52-56)75-55-90(88-86-75)73-49-45-71(46-50-73)83(67-37-25-61(26-38-67)79(10,11)12,68-39-27-62(28-40-68)80(13,14)15)69-41-29-63(30-42-69)81(16,17)18/h19-55H,1-18H3
InChIKeyKAEUIGDWQOTLOP-UHFFFAOYSA-N
XLogP20.13
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.69
LogP ≤ 520.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-(4-tert-butylphenyl)triazole
CID 162480796
3-chloro-5-[1-(4-ethoxyphenyl)triazol-4-yl]pyridine
CID 166334954
(1S)-1-[1-(4-tert-butylphenyl)triazol-4-yl]ethanol
CID 129393823
4-(4-pyridin-3-yltriazol-1-yl)phenol
CID 50908754
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate
CID 46180685
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-(4-hydroxyphenyl)triazol-4-yl]phenol
CID 44585930
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine?
The IUPAC name of 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine (CID 71553206) is 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine?
The canonical SMILES for 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine is CC(C)(C)c1ccc(C(c2ccc(-n3cc(-c4cncc(-c5cn(-c6ccc(C(c7ccc(C(C)(C)C)cc7)(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)nn5)c4)nn3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine?
The InChIKey is KAEUIGDWQOTLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H91N7/c1-76(2,3)58-19-31-64(32-20-58)82(65-33-21-59(22-34-65)77(4,5)6,66-35-23-60(24-36-66)78(7,8)9)70-43-47-72(48-44-70)89-54-74(85-87-89)56-51-57(53-84-52-56)75-55-90(88-86-75)73-49-45-71(46-50-73)83(67-37-25-61(26-38-67)79(10,11)12,68-39-27-62(28-40-68)80(13,14)15)69-41-29-63(30-42-69)81(16,17)18/h19-55H,1-18H3.
What are the key properties of 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine?
3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine has a molecular weight of 1186.69 g/mol, XLogP of 20.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine is sourced from PubChem (CID 71553206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).