N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine

C38H30N6 — CID 126611550

IUPACN-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(=C/C)c1cc(-c2ccncc2)cc(-c2cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)nc(C)n2)c1
InChIInChI=1S/C38H30N6/c1-4-27(5-12-39-3)31-19-32(28-6-13-40-14-7-28)22-35(21-31)37-25-38(44-26(2)43-37)36-23-33(29-8-15-41-16-9-29)20-34(24-36)30-10-17-42-18-11-30/h4-25H,3H2,1-2H3/b12-5-,27-4+
InChIKeyLMAIVTGMVZAAHU-YECVHHOXSA-N
MW570.70 g/mol
LogP8.92
Rot. Bonds8

About N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine

N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine (PubChem CID 126611550) has the molecular formula C38H30N6 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine
PubChem CID126611550
Molecular FormulaC38H30N6
Molecular Weight570.70 g/mol
Exact Mass570.25
IUPAC NameN-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(=C/C)c1cc(-c2ccncc2)cc(-c2cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)nc(C)n2)c1
InChIInChI=1S/C38H30N6/c1-4-27(5-12-39-3)31-19-32(28-6-13-40-14-7-28)22-35(21-31)37-25-38(44-26(2)43-37)36-23-33(29-8-15-41-16-9-29)20-34(24-36)30-10-17-42-18-11-30/h4-25H,3H2,1-2H3/b12-5-,27-4+
InChIKeyLMAIVTGMVZAAHU-YECVHHOXSA-N
XLogP8.92
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E)-3-(3-methyl-5-pyridin-4-ylphenyl)penta-1,3-dien-1-amine
CID 144902551
4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine
CID 175623082
[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite
CID 170049851
N-[(1Z,3E)-3-(4-methylphenyl)penta-1,3-dienyl]methanimine
CID 90434181
N-[(1Z,3E)-3-pyridin-4-ylhexa-1,3-dienyl]methanimine
CID 155030531
4-(3,5-diphenylphenyl)-2-methyl-6-(4-pyridin-3-ylphenyl)pyrimidine;2-methyl-4,6-dipyridin-4-ylpyrimidine;2-methyl-4-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-pyridin-4-ylpyrimidine;2-methyl-4-pyridin-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 159471175
N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine
CID 126588239
3-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-5-pyridin-4-ylaniline
CID 144834762
acetylene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-dipyridin-4-ylpyridine
CID 144765722
2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridine
CID 134692019
2,4,6-tripyridin-4-ylpyrimidine
CID 46317152
2,4,6-tris(3,5-dipyridin-4-ylphenyl)-1,3,5-triazine
CID 102332851

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine (CID 126611550) is N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine is C=N/C=C\C(=C/C)c1cc(-c2ccncc2)cc(-c2cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)nc(C)n2)c1.
What is the InChIKey of N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine?
The InChIKey is LMAIVTGMVZAAHU-YECVHHOXSA-N. The full InChI is InChI=1S/C38H30N6/c1-4-27(5-12-39-3)31-19-32(28-6-13-40-14-7-28)22-35(21-31)37-25-38(44-26(2)43-37)36-23-33(29-8-15-41-16-9-29)20-34(24-36)30-10-17-42-18-11-30/h4-25H,3H2,1-2H3/b12-5-,27-4+.
What are the key properties of N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine has a molecular weight of 570.70 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 126611550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).