4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine

C59H54N4 — CID 139298884

IUPAC4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESCc1cc(-c2cn[nH]c2)c(-c2cc(-c3ccccc3-c3ccc(-c4cc(C(C)(C)C)ccn4)cc3)cc(-c3ccccc3-c3ccc(-c4cc(C(C)(C)C)ccn4)cc3)c2)cc1C
InChIInChI=1S/C59H54N4/c1-38-29-54(55(30-39(38)2)47-36-62-63-37-47)46-32-44(52-15-11-9-13-50(52)40-17-21-42(22-18-40)56-34-48(25-27-60-56)58(3,4)5)31-45(33-46)53-16-12-10-14-51(53)41-19-23-43(24-20-41)57-35-49(26-28-61-57)59(6,7)8/h9-37H,1-8H3,(H,62,63)
InChIKeyYSWAMGWZHAQLFU-UHFFFAOYSA-N
MW819.11 g/mol
LogP15.75
Rot. Bonds8

About 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine

4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 139298884) has the molecular formula C59H54N4 and a molecular weight of 819.11 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine
PubChem CID139298884
Molecular FormulaC59H54N4
Molecular Weight819.11 g/mol
Exact Mass818.43
IUPAC Name4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESCc1cc(-c2cn[nH]c2)c(-c2cc(-c3ccccc3-c3ccc(-c4cc(C(C)(C)C)ccn4)cc3)cc(-c3ccccc3-c3ccc(-c4cc(C(C)(C)C)ccn4)cc3)c2)cc1C
InChIInChI=1S/C59H54N4/c1-38-29-54(55(30-39(38)2)47-36-62-63-37-47)46-32-44(52-15-11-9-13-50(52)40-17-21-42(22-18-40)56-34-48(25-27-60-56)58(3,4)5)31-45(33-46)53-16-12-10-14-51(53)41-19-23-43(24-20-41)57-35-49(26-28-61-57)59(6,7)8/h9-37H,1-8H3,(H,62,63)
InChIKeyYSWAMGWZHAQLFU-UHFFFAOYSA-N
XLogP15.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.11
LogP ≤ 515.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine (CID 139298884) is 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine is Cc1cc(-c2cn[nH]c2)c(-c2cc(-c3ccccc3-c3ccc(-c4cc(C(C)(C)C)ccn4)cc3)cc(-c3ccccc3-c3ccc(-c4cc(C(C)(C)C)ccn4)cc3)c2)cc1C.
What is the InChIKey of 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is YSWAMGWZHAQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54N4/c1-38-29-54(55(30-39(38)2)47-36-62-63-37-47)46-32-44(52-15-11-9-13-50(52)40-17-21-42(22-18-40)56-34-48(25-27-60-56)58(3,4)5)31-45(33-46)53-16-12-10-14-51(53)41-19-23-43(24-20-41)57-35-49(26-28-61-57)59(6,7)8/h9-37H,1-8H3,(H,62,63).
What are the key properties of 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 819.11 g/mol, XLogP of 15.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[4,5-dimethyl-2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 139298884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).