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

C57H50N4 — CID 139298883

IUPAC4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESCC(C)(C)c1ccnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4cn[nH]c4)c3)cc2)c1
InChIInChI=1S/C57H50N4/c1-56(2,3)46-27-29-58-54(34-46)40-23-19-38(20-24-40)48-13-7-9-15-50(48)42-31-43(33-44(32-42)52-17-11-12-18-53(52)45-36-60-61-37-45)51-16-10-8-14-49(51)39-21-25-41(26-22-39)55-35-47(28-30-59-55)57(4,5)6/h7-37H,1-6H3,(H,60,61)
InChIKeyNVKQTWZVMSICIO-UHFFFAOYSA-N
MW791.06 g/mol
LogP15.13
Rot. Bonds8

About 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[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-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 139298883) has the molecular formula C57H50N4 and a molecular weight of 791.06 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[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-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine
PubChem CID139298883
Molecular FormulaC57H50N4
Molecular Weight791.06 g/mol
Exact Mass790.40
IUPAC Name4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESCC(C)(C)c1ccnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4cn[nH]c4)c3)cc2)c1
InChIInChI=1S/C57H50N4/c1-56(2,3)46-27-29-58-54(34-46)40-23-19-38(20-24-40)48-13-7-9-15-50(48)42-31-43(33-44(32-42)52-17-11-12-18-53(52)45-36-60-61-37-45)51-16-10-8-14-49(51)39-21-25-41(26-22-39)55-35-47(28-30-59-55)57(4,5)6/h7-37H,1-6H3,(H,60,61)
InChIKeyNVKQTWZVMSICIO-UHFFFAOYSA-N
XLogP15.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.06
LogP ≤ 515.13
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-[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-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine (CID 139298883) is 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[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-[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-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine is CC(C)(C)c1ccnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4cn[nH]c4)c3)cc2)c1.
What is the InChIKey of 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is NVKQTWZVMSICIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N4/c1-56(2,3)46-27-29-58-54(34-46)40-23-19-38(20-24-40)48-13-7-9-15-50(48)42-31-43(33-44(32-42)52-17-11-12-18-53(52)45-36-60-61-37-45)51-16-10-8-14-49(51)39-21-25-41(26-22-39)55-35-47(28-30-59-55)57(4,5)6/h7-37H,1-6H3,(H,60,61).
What are the key properties of 4-tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-[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-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 791.06 g/mol, XLogP of 15.13, 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-[2-(1H-pyrazol-4-yl)phenyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 139298883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).