N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine

C51H36N2 — CID 126588239

IUPACN-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(=C/C)c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3ccccc23)cc1
InChIInChI=1S/C51H36N2/c1-3-34(28-29-52-2)35-22-24-36(25-23-35)48-33-51(53-50-21-9-8-20-47(48)50)41-15-11-14-39(31-41)37-12-10-13-38(30-37)40-26-27-46-44-18-5-4-16-42(44)43-17-6-7-19-45(43)49(46)32-40/h3-33H,2H2,1H3/b29-28-,34-3+
InChIKeyXAEJTQIJSMYTGL-FCUOXYEXSA-N
MW676.86 g/mol
LogP13.98
Rot. Bonds7

About N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine

N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine (PubChem CID 126588239) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine
PubChem CID126588239
Molecular FormulaC51H36N2
Molecular Weight676.86 g/mol
Exact Mass676.29
IUPAC NameN-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(=C/C)c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3ccccc23)cc1
InChIInChI=1S/C51H36N2/c1-3-34(28-29-52-2)35-22-24-36(25-23-35)48-33-51(53-50-21-9-8-20-47(48)50)41-15-11-14-39(31-41)37-12-10-13-38(30-37)40-26-27-46-44-18-5-4-16-42(44)43-17-6-7-19-45(43)49(46)32-40/h3-33H,2H2,1H3/b29-28-,34-3+
InChIKeyXAEJTQIJSMYTGL-FCUOXYEXSA-N
XLogP13.98
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinoline
CID 126579083
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
CID 142607186
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
4-(4-methoxyphenyl)-2-phenylquinoline
CID 12523263
N-[(1E,3Z)-2-[3-[6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]penta-1,3-dienyl]methanimine
CID 130461932
2,4-diphenylquinolin-7-ol
CID 137317331
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine (CID 126588239) is N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine is C=N/C=C\C(=C/C)c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3ccccc23)cc1.
What is the InChIKey of N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
The InChIKey is XAEJTQIJSMYTGL-FCUOXYEXSA-N. The full InChI is InChI=1S/C51H36N2/c1-3-34(28-29-52-2)35-22-24-36(25-23-35)48-33-51(53-50-21-9-8-20-47(48)50)41-15-11-14-39(31-41)37-12-10-13-38(30-37)40-26-27-46-44-18-5-4-16-42(44)43-17-6-7-19-45(43)49(46)32-40/h3-33H,2H2,1H3/b29-28-,34-3+.
What are the key properties of N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine has a molecular weight of 676.86 g/mol, XLogP of 13.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-[4-[2-[3-(3-triphenylen-2-ylphenyl)phenyl]quinolin-4-yl]phenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 126588239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).