5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine

C52H37FN2 — CID 145132400

IUPAC5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
SMILESC=C/C=C(\C=C)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(F)cc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)cn1
InChIInChI=1S/C52H37FN2/c1-3-14-36(4-2)51-29-25-39(34-54-51)46-18-9-12-21-49(46)42-31-41(48-20-11-8-17-45(48)37-23-27-44(53)28-24-37)32-43(33-42)50-22-13-10-19-47(50)40-26-30-52(55-35-40)38-15-6-5-7-16-38/h3-35H,1-2H2/b36-14+
InChIKeyATYSWCQZXAXUMW-QQMJPZKZSA-N
MW708.88 g/mol
LogP14.04
Rot. Bonds10

About 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine

5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine (PubChem CID 145132400) has the molecular formula C52H37FN2 and a molecular weight of 708.88 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

Compound Name5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
PubChem CID145132400
Molecular FormulaC52H37FN2
Molecular Weight708.88 g/mol
Exact Mass708.29
IUPAC Name5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
SMILESC=C/C=C(\C=C)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(F)cc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)cn1
InChIInChI=1S/C52H37FN2/c1-3-14-36(4-2)51-29-25-39(34-54-51)46-18-9-12-21-49(46)42-31-41(48-20-11-8-17-45(48)37-23-27-44(53)28-24-37)32-43(33-42)50-22-13-10-19-47(50)40-26-30-52(55-35-40)38-15-6-5-7-16-38/h3-35H,1-2H2/b36-14+
InChIKeyATYSWCQZXAXUMW-QQMJPZKZSA-N
XLogP14.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.88
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
The IUPAC name of 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine (CID 145132400) is 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine.
What is the SMILES notation for 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
The canonical SMILES for 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine is C=C/C=C(\C=C)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(F)cc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)cn1.
What is the InChIKey of 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
The InChIKey is ATYSWCQZXAXUMW-QQMJPZKZSA-N. The full InChI is InChI=1S/C52H37FN2/c1-3-14-36(4-2)51-29-25-39(34-54-51)46-18-9-12-21-49(46)42-31-41(48-20-11-8-17-45(48)37-23-27-44(53)28-24-37)32-43(33-42)50-22-13-10-19-47(50)40-26-30-52(55-35-40)38-15-6-5-7-16-38/h3-35H,1-2H2/b36-14+.
What are the key properties of 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine?
5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine has a molecular weight of 708.88 g/mol, XLogP of 14.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 145132400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).