N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine

C52H40N4O — CID 134224081

IUPACN-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C/C)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)c(OCc3ccccc3)c(-c3cccc(-c4cccc(-c5cccnc5)c4)n3)c2)c1
InChIInChI=1S/C52H40N4O/c1-3-13-44(33-53-2)38-16-7-19-41(28-38)47-31-48(42-20-8-17-39(29-42)45-22-11-26-54-34-45)52(57-36-37-14-5-4-6-15-37)49(32-47)51-25-10-24-50(56-51)43-21-9-18-40(30-43)46-23-12-27-55-35-46/h3-35H,2,36H2,1H3/b13-3-,44-33+
InChIKeyQTUYZWDPNBNRIL-WBWWYYAHSA-N
MW736.92 g/mol
LogP13.07
Rot. Bonds12

About N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine (PubChem CID 134224081) has the molecular formula C52H40N4O and a molecular weight of 736.92 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine
PubChem CID134224081
Molecular FormulaC52H40N4O
Molecular Weight736.92 g/mol
Exact Mass736.32
IUPAC NameN-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C/C)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)c(OCc3ccccc3)c(-c3cccc(-c4cccc(-c5cccnc5)c4)n3)c2)c1
InChIInChI=1S/C52H40N4O/c1-3-13-44(33-53-2)38-16-7-19-41(28-38)47-31-48(42-20-8-17-39(29-42)45-22-11-26-54-34-45)52(57-36-37-14-5-4-6-15-37)49(32-47)51-25-10-24-50(56-51)43-21-9-18-40(30-43)46-23-12-27-55-35-46/h3-35H,2,36H2,1H3/b13-3-,44-33+
InChIKeyQTUYZWDPNBNRIL-WBWWYYAHSA-N
XLogP13.07
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine (CID 134224081) is N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C/C)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)c(OCc3ccccc3)c(-c3cccc(-c4cccc(-c5cccnc5)c4)n3)c2)c1.
What is the InChIKey of N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine?
The InChIKey is QTUYZWDPNBNRIL-WBWWYYAHSA-N. The full InChI is InChI=1S/C52H40N4O/c1-3-13-44(33-53-2)38-16-7-19-41(28-38)47-31-48(42-20-8-17-39(29-42)45-22-11-26-54-34-45)52(57-36-37-14-5-4-6-15-37)49(32-47)51-25-10-24-50(56-51)43-21-9-18-40(30-43)46-23-12-27-55-35-46/h3-35H,2,36H2,1H3/b13-3-,44-33+.
What are the key properties of N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine?
N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine has a molecular weight of 736.92 g/mol, XLogP of 13.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-[3-[4-phenylmethoxy-3-(3-pyridin-3-ylphenyl)-5-[6-(3-pyridin-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 134224081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).