(2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine

C39H27FN2 — CID 144670920

IUPAC(2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine
SMILES[H]/N=C(C(=C1\NC(c2ccccc2)=Cc2ccc(F)cc21)/c1cccc(-c2cccc3ccccc23)c1)\c1ccccc1
InChIInChI=1S/C39H27FN2/c40-32-22-21-30-24-36(27-12-3-1-4-13-27)42-39(35(30)25-32)37(38(41)28-14-5-2-6-15-28)31-18-9-17-29(23-31)34-20-10-16-26-11-7-8-19-33(26)34/h1-25,41-42H/b39-37-,41-38+
InChIKeyJWMTZUZWHUPMPQ-UQMGFMSVSA-N
MW542.66 g/mol
LogP9.68
Rot. Bonds5

About (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine

(2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine (PubChem CID 144670920) has the molecular formula C39H27FN2 and a molecular weight of 542.66 g/mol. Its IUPAC name is (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine.

Molecular Properties

Compound Name(2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine
PubChem CID144670920
Molecular FormulaC39H27FN2
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Name(2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine
SMILES[H]/N=C(C(=C1\NC(c2ccccc2)=Cc2ccc(F)cc21)/c1cccc(-c2cccc3ccccc23)c1)\c1ccccc1
InChIInChI=1S/C39H27FN2/c40-32-22-21-30-24-36(27-12-3-1-4-13-27)42-39(35(30)25-32)37(38(41)28-14-5-2-6-15-28)31-18-9-17-29(23-31)34-20-10-16-26-11-7-8-19-33(26)34/h1-25,41-42H/b39-37-,41-38+
InChIKeyJWMTZUZWHUPMPQ-UQMGFMSVSA-N
XLogP9.68
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine?
The IUPAC name of (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine (CID 144670920) is (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine.
What is the SMILES notation for (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine?
The canonical SMILES for (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine is [H]/N=C(C(=C1\NC(c2ccccc2)=Cc2ccc(F)cc21)/c1cccc(-c2cccc3ccccc23)c1)\c1ccccc1.
What is the InChIKey of (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine?
The InChIKey is JWMTZUZWHUPMPQ-UQMGFMSVSA-N. The full InChI is InChI=1S/C39H27FN2/c40-32-22-21-30-24-36(27-12-3-1-4-13-27)42-39(35(30)25-32)37(38(41)28-14-5-2-6-15-28)31-18-9-17-29(23-31)34-20-10-16-26-11-7-8-19-33(26)34/h1-25,41-42H/b39-37-,41-38+.
What are the key properties of (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine?
(2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine has a molecular weight of 542.66 g/mol, XLogP of 9.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(7-fluoro-3-phenyl-2H-isoquinolin-1-ylidene)-2-(3-naphthalen-1-ylphenyl)-1-phenylethanimine is sourced from PubChem (CID 144670920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).