ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene

C37H47N3 — CID 144631867

IUPACethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene
SMILESCC.Cc1ccc(C)cc1.[H]/N=C(/C=C(\C=C(\C=C(/C=C\C)C(\CC)=N\[H])N=C)C(/C=C)=C/C=C\C)c1ccccc1
InChIInChI=1S/C27H31N3.C8H10.C2H6/c1-6-10-15-21(8-3)24(20-27(29)22-16-12-11-13-17-22)19-25(30-5)18-23(14-7-2)26(28)9-4;1-7-3-5-8(2)6-4-7;1-2/h6-8,10-20,28-29H,3,5,9H2,1-2,4H3;3-6H,1-2H3;1-2H3/b10-6-,14-7-,21-15+,23-18+,24-20+,25-19+,28-26+,29-27-;;
InChIKeyHJLJTKNUGYWHIT-VOIWMWNZSA-N
MW533.80 g/mol
LogP10.52
Rot. Bonds11

About ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene

ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene (PubChem CID 144631867) has the molecular formula C37H47N3 and a molecular weight of 533.80 g/mol. Its IUPAC name is ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene.

Molecular Properties

Compound Nameethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene
PubChem CID144631867
Molecular FormulaC37H47N3
Molecular Weight533.80 g/mol
Exact Mass533.38
IUPAC Nameethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene
SMILESCC.Cc1ccc(C)cc1.[H]/N=C(/C=C(\C=C(\C=C(/C=C\C)C(\CC)=N\[H])N=C)C(/C=C)=C/C=C\C)c1ccccc1
InChIInChI=1S/C27H31N3.C8H10.C2H6/c1-6-10-15-21(8-3)24(20-27(29)22-16-12-11-13-17-22)19-25(30-5)18-23(14-7-2)26(28)9-4;1-7-3-5-8(2)6-4-7;1-2/h6-8,10-20,28-29H,3,5,9H2,1-2,4H3;3-6H,1-2H3;1-2H3/b10-6-,14-7-,21-15+,23-18+,24-20+,25-19+,28-26+,29-27-;;
InChIKeyHJLJTKNUGYWHIT-VOIWMWNZSA-N
XLogP10.52
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene with MolForge

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Related Compounds

4-ethylidenehept-5-en-3-imine
CID 123855505
(2E,4Z)-2-ethyl-1-phenylhexa-2,4-dien-1-imine
CID 89227013
(E)-1-phenyl-2-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 142421269
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile
CID 142275586
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142515878
[(6E,8Z)-6-ethenyl-4-propyldeca-4,6,8-trien-5-yl]benzene
CID 142235568
N'-[2-[(Z)-prop-1-enyl]penta-2,4-dienimidoyl]benzenecarboximidamide
CID 174316309
(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol
CID 170266079
(1Z,4E,6Z)-N-methyl-3-methylidene-N-[1-[4-(4-methylphenyl)phenyl]ethyl]-1-(4-phenylphenyl)-4-[(E)-prop-1-enyl]octa-1,4,6-trien-1-amine
CID 130238863
(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
CID 145408406

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene?
The IUPAC name of ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene (CID 144631867) is ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene.
What is the SMILES notation for ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene?
The canonical SMILES for ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene is CC.Cc1ccc(C)cc1.[H]/N=C(/C=C(\C=C(\C=C(/C=C\C)C(\CC)=N\[H])N=C)C(/C=C)=C/C=C\C)c1ccccc1.
What is the InChIKey of ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene?
The InChIKey is HJLJTKNUGYWHIT-VOIWMWNZSA-N. The full InChI is InChI=1S/C27H31N3.C8H10.C2H6/c1-6-10-15-21(8-3)24(20-27(29)22-16-12-11-13-17-22)19-25(30-5)18-23(14-7-2)26(28)9-4;1-7-3-5-8(2)6-4-7;1-2/h6-8,10-20,28-29H,3,5,9H2,1-2,4H3;3-6H,1-2H3;1-2H3/b10-6-,14-7-,21-15+,23-18+,24-20+,25-19+,28-26+,29-27-;;.
What are the key properties of ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene?
ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene has a molecular weight of 533.80 g/mol, XLogP of 10.52, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene is sourced from PubChem (CID 144631867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).