N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine

C34H25N9 — CID 138721922

IUPACN-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)c1cc(-c2cncnc2)cc(-c2cncnc2)c1)c1cc(-c2cncnc2)cc(-c2cncnc2)c1
InChIInChI=1S/C34H25N9/c1-23(24-4-26(31-11-36-19-37-12-31)8-27(5-24)32-13-38-20-39-14-32)3-30(10-35-2)25-6-28(33-15-40-21-41-16-33)9-29(7-25)34-17-42-22-43-18-34/h3-22H,2H2,1H3/b23-3+,30-10+
InChIKeyFPOLRUJCJCJJRG-QCHALDKOSA-N
MW559.64 g/mol
LogP6.66
Rot. Bonds8

About N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine

N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine (PubChem CID 138721922) has the molecular formula C34H25N9 and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine
PubChem CID138721922
Molecular FormulaC34H25N9
Molecular Weight559.64 g/mol
Exact Mass559.22
IUPAC NameN-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)c1cc(-c2cncnc2)cc(-c2cncnc2)c1)c1cc(-c2cncnc2)cc(-c2cncnc2)c1
InChIInChI=1S/C34H25N9/c1-23(24-4-26(31-11-36-19-37-12-31)8-27(5-24)32-13-38-20-39-14-32)3-30(10-35-2)25-6-28(33-15-40-21-41-16-33)9-29(7-25)34-17-42-22-43-18-34/h3-22H,2H2,1H3/b23-3+,30-10+
InChIKeyFPOLRUJCJCJJRG-QCHALDKOSA-N
XLogP6.66
TPSA115.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine (CID 138721922) is N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C(/C)c1cc(-c2cncnc2)cc(-c2cncnc2)c1)c1cc(-c2cncnc2)cc(-c2cncnc2)c1.
What is the InChIKey of N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine?
The InChIKey is FPOLRUJCJCJJRG-QCHALDKOSA-N. The full InChI is InChI=1S/C34H25N9/c1-23(24-4-26(31-11-36-19-37-12-31)8-27(5-24)32-13-38-20-39-14-32)3-30(10-35-2)25-6-28(33-15-40-21-41-16-33)9-29(7-25)34-17-42-22-43-18-34/h3-22H,2H2,1H3/b23-3+,30-10+.
What are the key properties of N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine?
N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine has a molecular weight of 559.64 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2,4-bis[3,5-di(pyrimidin-5-yl)phenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 138721922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).