2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine

C61H50N4 — CID 139352247

IUPAC2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine
SMILESC=C/C(=C\C(=C/Cc1ccccc1-c1ccc(-c2ccccn2)cc1)c1ccccc1-c1ccc(-c2ccccn2)cc1)c1cccnc1-c1ccc(-c2cc(C(C)(C)C)ccn2)cc1
InChIInChI=1S/C61H50N4/c1-5-43(56-19-14-39-65-60(56)50-33-31-49(32-34-50)59-42-52(36-40-64-59)61(2,3)4)41-51(55-18-9-8-17-54(55)46-24-29-48(30-25-46)58-21-11-13-38-63-58)35-26-44-15-6-7-16-53(44)45-22-27-47(28-23-45)57-20-10-12-37-62-57/h5-25,27-42H,1,26H2,2-4H3/b43-41+,51-35+
InChIKeyZIRORDRHCSRGHT-FGMJJUNASA-N
MW839.10 g/mol
LogP15.46
Rot. Bonds12

About 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine

2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine (PubChem CID 139352247) has the molecular formula C61H50N4 and a molecular weight of 839.10 g/mol. Its IUPAC name is 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine.

Molecular Properties

Compound Name2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine
PubChem CID139352247
Molecular FormulaC61H50N4
Molecular Weight839.10 g/mol
Exact Mass838.40
IUPAC Name2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine
SMILESC=C/C(=C\C(=C/Cc1ccccc1-c1ccc(-c2ccccn2)cc1)c1ccccc1-c1ccc(-c2ccccn2)cc1)c1cccnc1-c1ccc(-c2cc(C(C)(C)C)ccn2)cc1
InChIInChI=1S/C61H50N4/c1-5-43(56-19-14-39-65-60(56)50-33-31-49(32-34-50)59-42-52(36-40-64-59)61(2,3)4)41-51(55-18-9-8-17-54(55)46-24-29-48(30-25-46)58-21-11-13-38-63-58)35-26-44-15-6-7-16-53(44)45-22-27-47(28-23-45)57-20-10-12-37-62-57/h5-25,27-42H,1,26H2,2-4H3/b43-41+,51-35+
InChIKeyZIRORDRHCSRGHT-FGMJJUNASA-N
XLogP15.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine?
The IUPAC name of 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine (CID 139352247) is 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine.
What is the SMILES notation for 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine?
The canonical SMILES for 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine is C=C/C(=C\C(=C/Cc1ccccc1-c1ccc(-c2ccccn2)cc1)c1ccccc1-c1ccc(-c2ccccn2)cc1)c1cccnc1-c1ccc(-c2cc(C(C)(C)C)ccn2)cc1.
What is the InChIKey of 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine?
The InChIKey is ZIRORDRHCSRGHT-FGMJJUNASA-N. The full InChI is InChI=1S/C61H50N4/c1-5-43(56-19-14-39-65-60(56)50-33-31-49(32-34-50)59-42-52(36-40-64-59)61(2,3)4)41-51(55-18-9-8-17-54(55)46-24-29-48(30-25-46)58-21-11-13-38-63-58)35-26-44-15-6-7-16-53(44)45-22-27-47(28-23-45)57-20-10-12-37-62-57/h5-25,27-42H,1,26H2,2-4H3/b43-41+,51-35+.
What are the key properties of 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine?
2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine has a molecular weight of 839.10 g/mol, XLogP of 15.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine is sourced from PubChem (CID 139352247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).