(1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine

C50H42N2 — CID 126733832

IUPAC(1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine
SMILESC=C(/C=C(/c1ccccc1)C(CC)/C(N)=c1/nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c1=C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C50H42N2/c1-4-45(47(43-23-15-8-16-24-43)33-35(2)37-25-27-40(28-26-37)38-17-9-5-10-18-38)49(51)50-36(3)46(42-21-13-7-14-22-42)34-48(52-50)44-31-29-41(30-32-44)39-19-11-6-12-20-39/h5-34,45H,2-4,51H2,1H3/b47-33-,50-49-
InChIKeyWGRHFTQNNZJYCD-SOMDROOISA-N
MW670.90 g/mol
LogP11.05
Rot. Bonds10

About (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine

(1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine (PubChem CID 126733832) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine
PubChem CID126733832
Molecular FormulaC50H42N2
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC Name(1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine
SMILESC=C(/C=C(/c1ccccc1)C(CC)/C(N)=c1/nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c1=C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C50H42N2/c1-4-45(47(43-23-15-8-16-24-43)33-35(2)37-25-27-40(28-26-37)38-17-9-5-10-18-38)49(51)50-36(3)46(42-21-13-7-14-22-42)34-48(52-50)44-31-29-41(30-32-44)39-19-11-6-12-20-39/h5-34,45H,2-4,51H2,1H3/b47-33-,50-49-
InChIKeyWGRHFTQNNZJYCD-SOMDROOISA-N
XLogP11.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine
CID 163569391
4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 166796424
1-(4-phenylphenyl)ethenol
CID 89336300
2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol
CID 22718785
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
3-[4-[(3E)-4-methylhexa-1,3-dien-2-yl]phenyl]-6-methylsulfanylpyridazine
CID 137472171
2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
CID 144925252
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261218
N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89016678
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine?
The IUPAC name of (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine (CID 126733832) is (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine.
What is the SMILES notation for (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine?
The canonical SMILES for (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine is C=C(/C=C(/c1ccccc1)C(CC)/C(N)=c1/nc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c1=C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine?
The InChIKey is WGRHFTQNNZJYCD-SOMDROOISA-N. The full InChI is InChI=1S/C50H42N2/c1-4-45(47(43-23-15-8-16-24-43)33-35(2)37-25-27-40(28-26-37)38-17-9-5-10-18-38)49(51)50-36(3)46(42-21-13-7-14-22-42)34-48(52-50)44-31-29-41(30-32-44)39-19-11-6-12-20-39/h5-34,45H,2-4,51H2,1H3/b47-33-,50-49-.
What are the key properties of (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine?
(1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine has a molecular weight of 670.90 g/mol, XLogP of 11.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-ethyl-1-[3-methylidene-4-phenyl-6-(4-phenylphenyl)-2-pyridinylidene]-3-phenyl-5-(4-phenylphenyl)hexa-3,5-dien-1-amine is sourced from PubChem (CID 126733832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).