ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline

C56H54N2 — CID 144839407

IUPACethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline
SMILESC=C(/C=C\C=C/C)c1ccc(/C(=C/Cc2ccc3ccccc3c2)c2ccc(/C(=C\Cc3ccc4ccccc4c3)C3=CC4=C(C=CCC4)CN3)c(N)c2)cc1.CC
InChIInChI=1S/C54H48N2.C2H6/c1-3-4-5-12-38(2)41-25-27-44(28-26-41)50(30-21-39-19-23-42-13-6-8-15-45(42)33-39)48-29-32-51(53(55)35-48)52(54-36-47-17-10-11-18-49(47)37-56-54)31-22-40-20-24-43-14-7-9-16-46(43)34-40;1-2/h3-9,11-16,18-20,23-36,56H,2,10,17,21-22,37,55H2,1H3;1-2H3/b4-3-,12-5-,50-30-,52-31+;
InChIKeyUGOLKFWTWOOIMR-GQFVXZPESA-N
MW755.06 g/mol
LogP14.18
Rot. Bonds11

About ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline

ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline (PubChem CID 144839407) has the molecular formula C56H54N2 and a molecular weight of 755.06 g/mol. Its IUPAC name is ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline.

Molecular Properties

Compound Nameethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline
PubChem CID144839407
Molecular FormulaC56H54N2
Molecular Weight755.06 g/mol
Exact Mass754.43
IUPAC Nameethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline
SMILESC=C(/C=C\C=C/C)c1ccc(/C(=C/Cc2ccc3ccccc3c2)c2ccc(/C(=C\Cc3ccc4ccccc4c3)C3=CC4=C(C=CCC4)CN3)c(N)c2)cc1.CC
InChIInChI=1S/C54H48N2.C2H6/c1-3-4-5-12-38(2)41-25-27-44(28-26-41)50(30-21-39-19-23-42-13-6-8-15-45(42)33-39)48-29-32-51(53(55)35-48)52(54-36-47-17-10-11-18-49(47)37-56-54)31-22-40-20-24-43-14-7-9-16-46(43)34-40;1-2/h3-9,11-16,18-20,23-36,56H,2,10,17,21-22,37,55H2,1H3;1-2H3/b4-3-,12-5-,50-30-,52-31+;
InChIKeyUGOLKFWTWOOIMR-GQFVXZPESA-N
XLogP14.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline with MolForge

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Related Compounds

ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane
CID 144915141
aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine
CID 143600990
1,3-dinaphthalen-2-ylprop-1-enyl acetate
CID 68974675
methanol;(9Z)-6-methylidenespiro[7,8-dihydrobenzo[8]annulene-5,11'-benzo[b]fluorene]-2'-amine;[(2E,4E,6Z,8E)-1-phenyldeca-2,4,6,8-tetraen-5-yl]benzene
CID 142293526
1-ethenyl-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene
CID 143222208
3-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-N-methyl-N-[(3-methylphenyl)methyl]prop-1-en-2-amine
CID 126624466
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
3-ethylimino-1-naphthalen-2-ylpropan-1-one
CID 91601607
(Z)-1-naphthalen-2-ylprop-1-en-1-amine
CID 21343656
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
2-(2-methylprop-2-enyl)naphthalene
CID 24722193
(2E,4E)-N-(2-methylpropyl)-6-naphthalen-2-ylhexa-2,4-dienamide
CID 13477078

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline?
The IUPAC name of ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline (CID 144839407) is ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline.
What is the SMILES notation for ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline?
The canonical SMILES for ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline is C=C(/C=C\C=C/C)c1ccc(/C(=C/Cc2ccc3ccccc3c2)c2ccc(/C(=C\Cc3ccc4ccccc4c3)C3=CC4=C(C=CCC4)CN3)c(N)c2)cc1.CC.
What is the InChIKey of ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline?
The InChIKey is UGOLKFWTWOOIMR-GQFVXZPESA-N. The full InChI is InChI=1S/C54H48N2.C2H6/c1-3-4-5-12-38(2)41-25-27-44(28-26-41)50(30-21-39-19-23-42-13-6-8-15-45(42)33-39)48-29-32-51(53(55)35-48)52(54-36-47-17-10-11-18-49(47)37-56-54)31-22-40-20-24-43-14-7-9-16-46(43)34-40;1-2/h3-9,11-16,18-20,23-36,56H,2,10,17,21-22,37,55H2,1H3;1-2H3/b4-3-,12-5-,50-30-,52-31+;.
What are the key properties of ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline?
ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline has a molecular weight of 755.06 g/mol, XLogP of 14.18, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline is sourced from PubChem (CID 144839407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).