ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine

C50H49N5 — CID 145073480

IUPACethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine
SMILESC=C/C=C\C=C(/C)c1cc(-c2ccc(C(C)(C)c3ccc(C(/C=C/c4ccccn4)=C/C(=N/C)c4ccccn4)cc3)cc2)cc(-c2ccccn2)n1.CC
InChIInChI=1S/C48H43N5.C2H6/c1-6-7-8-15-35(2)45-33-39(34-47(53-45)44-18-11-14-31-52-44)37-21-26-41(27-22-37)48(3,4)40-24-19-36(20-25-40)38(23-28-42-16-9-12-29-50-42)32-46(49-5)43-17-10-13-30-51-43;1-2/h6-34H,1H2,2-5H3;1-2H3/b8-7-,28-23+,35-15+,38-32+,49-46-;
InChIKeyORWLTIOPKHAGOS-FZOVIZPQSA-N
MW719.98 g/mol
LogP12.31
Rot. Bonds12

About ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine

ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine (PubChem CID 145073480) has the molecular formula C50H49N5 and a molecular weight of 719.98 g/mol. Its IUPAC name is ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Nameethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine
PubChem CID145073480
Molecular FormulaC50H49N5
Molecular Weight719.98 g/mol
Exact Mass719.40
IUPAC Nameethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine
SMILESC=C/C=C\C=C(/C)c1cc(-c2ccc(C(C)(C)c3ccc(C(/C=C/c4ccccn4)=C/C(=N/C)c4ccccn4)cc3)cc2)cc(-c2ccccn2)n1.CC
InChIInChI=1S/C48H43N5.C2H6/c1-6-7-8-15-35(2)45-33-39(34-47(53-45)44-18-11-14-31-52-44)37-21-26-41(27-22-37)48(3,4)40-24-19-36(20-25-40)38(23-28-42-16-9-12-29-50-42)32-46(49-5)43-17-10-13-30-51-43;1-2/h6-34H,1H2,2-5H3;1-2H3/b8-7-,28-23+,35-15+,38-32+,49-46-;
InChIKeyORWLTIOPKHAGOS-FZOVIZPQSA-N
XLogP12.31
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.98
LogP ≤ 512.31
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'}

Analyze ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine with MolForge

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Related Compounds

2-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyridine
CID 88984684
N-[(1Z,3Z)-1-[3-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-4-pyridinyl]-5-(5-phenyl-2-pyridinyl)phenyl]penta-1,3-dienyl]methanimine
CID 166780398
4-phenyl-6-[4-[2-[4-(4-phenyl-2-pyridin-2-ylquinolin-6-yl)phenyl]propan-2-yl]phenyl]-2-pyridin-2-ylquinoline
CID 130392309
(Z)-N-[1-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]ethenyl]but-2-en-1-imine
CID 146489375
24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 153165521
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712
2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 58672250
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[4-[1-[4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylethyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 130392370
2-[(3Z,5E)-4-methyl-6-phenylhepta-1,3,5-trien-2-yl]pyridine
CID 142986451
4-[2-[4-(4-hydroxyphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]phenol
CID 136661911
(2E,4Z)-N,3-dimethyl-5-(3-methylphenyl)-1-pyridin-2-ylpenta-2,4-dien-1-imine
CID 142200263
2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 146384699

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine?
The IUPAC name of ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine (CID 145073480) is ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine.
What is the SMILES notation for ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine?
The canonical SMILES for ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine is C=C/C=C\C=C(/C)c1cc(-c2ccc(C(C)(C)c3ccc(C(/C=C/c4ccccn4)=C/C(=N/C)c4ccccn4)cc3)cc2)cc(-c2ccccn2)n1.CC.
What is the InChIKey of ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine?
The InChIKey is ORWLTIOPKHAGOS-FZOVIZPQSA-N. The full InChI is InChI=1S/C48H43N5.C2H6/c1-6-7-8-15-35(2)45-33-39(34-47(53-45)44-18-11-14-31-52-44)37-21-26-41(27-22-37)48(3,4)40-24-19-36(20-25-40)38(23-28-42-16-9-12-29-50-42)32-46(49-5)43-17-10-13-30-51-43;1-2/h6-34H,1H2,2-5H3;1-2H3/b8-7-,28-23+,35-15+,38-32+,49-46-;.
What are the key properties of ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine?
ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine has a molecular weight of 719.98 g/mol, XLogP of 12.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-3-[4-[2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]propan-2-yl]phenyl]-N-methyl-1,5-dipyridin-2-ylpenta-2,4-dien-1-imine is sourced from PubChem (CID 145073480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).