2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine

C32H25N5O — CID 139363730

IUPAC2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine
SMILESC=CC(c1cccc(Oc2ccn(-n3cncn3)c2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H25N5O/c1-2-32(31-17-8-9-19-34-31,30-16-7-6-15-29(30)25-11-4-3-5-12-25)26-13-10-14-27(21-26)38-28-18-20-36(22-28)37-24-33-23-35-37/h2-24H,1H2
InChIKeyCGDXVCYNHYEUBX-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.77
Rot. Bonds8

About 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine

2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine (PubChem CID 139363730) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine.

Molecular Properties

Compound Name2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine
PubChem CID139363730
Molecular FormulaC32H25N5O
Molecular Weight495.59 g/mol
Exact Mass495.21
IUPAC Name2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine
SMILESC=CC(c1cccc(Oc2ccn(-n3cncn3)c2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H25N5O/c1-2-32(31-17-8-9-19-34-31,30-16-7-6-15-29(30)25-11-4-3-5-12-25)26-13-10-14-27(21-26)38-28-18-20-36(22-28)37-24-33-23-35-37/h2-24H,1H2
InChIKeyCGDXVCYNHYEUBX-UHFFFAOYSA-N
XLogP6.77
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine?
The IUPAC name of 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine (CID 139363730) is 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine.
What is the SMILES notation for 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine?
The canonical SMILES for 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine is C=CC(c1cccc(Oc2ccn(-n3cncn3)c2)c1)(c1ccccn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine?
The InChIKey is CGDXVCYNHYEUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c1-2-32(31-17-8-9-19-34-31,30-16-7-6-15-29(30)25-11-4-3-5-12-25)26-13-10-14-27(21-26)38-28-18-20-36(22-28)37-24-33-23-35-37/h2-24H,1H2.
What are the key properties of 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine?
2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine has a molecular weight of 495.59 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine is sourced from PubChem (CID 139363730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).