N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine

C46H36N2 — CID 144741385

IUPACN-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine
SMILESC=Cc1ccc(-c2cc(-c3ccc(C(/N=C/C)=c4/c(=C)ccc5ccccc45)cc3)cc(-c3ccc4cnccc4c3)c2)cc1/C=C\C
InChIInChI=1S/C46H36N2/c1-5-10-36-25-37(20-15-32(36)6-2)42-27-41(28-43(29-42)38-21-22-40-30-47-24-23-39(40)26-38)33-16-18-35(19-17-33)46(48-7-3)45-31(4)13-14-34-11-8-9-12-44(34)45/h5-30H,2,4H2,1,3H3/b10-5-,46-45+,48-7+
InChIKeyOPTABEAUWXPPLI-NUBWKULMSA-N
MW616.81 g/mol
LogP10.72
Rot. Bonds7

About N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine

N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine (PubChem CID 144741385) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine.

Molecular Properties

Compound NameN-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine
PubChem CID144741385
Molecular FormulaC46H36N2
Molecular Weight616.81 g/mol
Exact Mass616.29
IUPAC NameN-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine
SMILESC=Cc1ccc(-c2cc(-c3ccc(C(/N=C/C)=c4/c(=C)ccc5ccccc45)cc3)cc(-c3ccc4cnccc4c3)c2)cc1/C=C\C
InChIInChI=1S/C46H36N2/c1-5-10-36-25-37(20-15-32(36)6-2)42-27-41(28-43(29-42)38-21-22-40-30-47-24-23-39(40)26-38)33-16-18-35(19-17-33)46(48-7-3)45-31(4)13-14-34-11-8-9-12-44(34)45/h5-30H,2,4H2,1,3H3/b10-5-,46-45+,48-7+
InChIKeyOPTABEAUWXPPLI-NUBWKULMSA-N
XLogP10.72
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-2-(4-methylphenyl)-9-naphthalen-2-ylanthracene
CID 145000887
6-naphthalen-2-ylisoquinoline
CID 59724414
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide
CID 144775645
2-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-4-[4-[1-(4-naphthalen-2-ylphenyl)cyclohexyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384808
isoquinoline;prop-1-ene
CID 142462490
7-[4-[3,5-bis(3-naphthalen-2-ylphenyl)phenyl]-6-isoquinolin-7-yl-1,3,5-triazin-2-yl]isoquinoline
CID 118582433
2-[3-[3-[3-[3,4-bis(ethenyl)phenyl]-5-bromophenyl]phenyl]-5-bromophenyl]naphthalene
CID 143743019
2-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-4-[4-[1-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]cyclohexyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384829
6-[2,6-di(anthracen-9-yl)-4-pyridinyl]isoquinoline
CID 154599243
N-[3-[3,4-bis(ethenyl)phenyl]-5-naphthalen-2-ylphenyl]-3,5-dinaphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 145003922
2-[3-[3,4-bis(ethenyl)phenyl]phenyl]-9,10-dinaphthalen-2-ylanthracene
CID 143617537
4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 89001182

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine?
The IUPAC name of N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine (CID 144741385) is N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine.
What is the SMILES notation for N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine?
The canonical SMILES for N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine is C=Cc1ccc(-c2cc(-c3ccc(C(/N=C/C)=c4/c(=C)ccc5ccccc45)cc3)cc(-c3ccc4cnccc4c3)c2)cc1/C=C\C.
What is the InChIKey of N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine?
The InChIKey is OPTABEAUWXPPLI-NUBWKULMSA-N. The full InChI is InChI=1S/C46H36N2/c1-5-10-36-25-37(20-15-32(36)6-2)42-27-41(28-43(29-42)38-21-22-40-30-47-24-23-39(40)26-38)33-16-18-35(19-17-33)46(48-7-3)45-31(4)13-14-34-11-8-9-12-44(34)45/h5-30H,2,4H2,1,3H3/b10-5-,46-45+,48-7+.
What are the key properties of N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine?
N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine has a molecular weight of 616.81 g/mol, XLogP of 10.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[3-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-5-isoquinolin-6-ylphenyl]phenyl]-(2-methylidenenaphthalen-1-ylidene)methyl]ethanimine is sourced from PubChem (CID 144741385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).