tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate

C74H84N2O4 — CID 101142380

IUPACtris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(C(OC(=O)c2ccc(-c3ccc(C(=O)OC(c4ccc(C(C)(C)C)cc4)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cn3)nc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C74H84N2O4/c1-67(2,3)51-21-33-57(34-22-51)73(58-35-23-52(24-36-58)68(4,5)6,59-37-25-53(26-38-59)69(7,8)9)79-65(77)49-19-45-63(75-47-49)64-46-20-50(48-76-64)66(78)80-74(60-39-27-54(28-40-60)70(10,11)12,61-41-29-55(30-42-61)71(13,14)15)62-43-31-56(32-44-62)72(16,17)18/h19-48H,1-18H3
InChIKeyVFEUOJTVEBKFSR-UHFFFAOYSA-N
MW1065.50 g/mol
LogP18.23
Rot. Bonds11

About tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate

tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate (PubChem CID 101142380) has the molecular formula C74H84N2O4 and a molecular weight of 1065.50 g/mol. Its IUPAC name is tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate
PubChem CID101142380
Molecular FormulaC74H84N2O4
Molecular Weight1065.50 g/mol
Exact Mass1064.64
IUPAC Nametris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(C(OC(=O)c2ccc(-c3ccc(C(=O)OC(c4ccc(C(C)(C)C)cc4)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cn3)nc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C74H84N2O4/c1-67(2,3)51-21-33-57(34-22-51)73(58-35-23-52(24-36-58)68(4,5)6,59-37-25-53(26-38-59)69(7,8)9)79-65(77)49-19-45-63(75-47-49)64-46-20-50(48-76-64)66(78)80-74(60-39-27-54(28-40-60)70(10,11)12,61-41-29-55(30-42-61)71(13,14)15)62-43-31-56(32-44-62)72(16,17)18/h19-48H,1-18H3
InChIKeyVFEUOJTVEBKFSR-UHFFFAOYSA-N
XLogP18.23
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.50
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]pyridine-3-carboxylate
CID 155908909
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
methyl 6-(5-amino-2-pyridinyl)pyridine-3-carboxylate
CID 10633160
N-(4-tert-butylphenyl)-6-phenylpyridine-3-carboxamide
CID 11450343
4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
CID 3310322
6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride
CID 157147415
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
N-(4-tert-butylphenyl)-6-(2-chloro-4-ethoxyphenyl)pyridine-3-carboxamide
CID 58639644
2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
CID 117048087
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011

Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate (CID 101142380) is tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate is CC(C)(C)c1ccc(C(OC(=O)c2ccc(-c3ccc(C(=O)OC(c4ccc(C(C)(C)C)cc4)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cn3)nc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate?
The InChIKey is VFEUOJTVEBKFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N2O4/c1-67(2,3)51-21-33-57(34-22-51)73(58-35-23-52(24-36-58)68(4,5)6,59-37-25-53(26-38-59)69(7,8)9)79-65(77)49-19-45-63(75-47-49)64-46-20-50(48-76-64)66(78)80-74(60-39-27-54(28-40-60)70(10,11)12,61-41-29-55(30-42-61)71(13,14)15)62-43-31-56(32-44-62)72(16,17)18/h19-48H,1-18H3.
What are the key properties of tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate?
tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate has a molecular weight of 1065.50 g/mol, XLogP of 18.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butylphenyl)methyl 6-[5-[tris(4-tert-butylphenyl)methoxycarbonyl]-2-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 101142380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).