3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline

C36H28N2O — CID 59156077

IUPAC3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline
SMILESCc1ccc(/C=C/c2cc3ccc(Oc4ccc5cc(/C=C/c6ccc(C)cc6)ncc5c4)cc3cn2)cc1
InChIInChI=1S/C36H28N2O/c1-25-3-7-27(8-4-25)11-15-33-19-29-13-17-35(21-31(29)23-37-33)39-36-18-14-30-20-34(38-24-32(30)22-36)16-12-28-9-5-26(2)6-10-28/h3-24H,1-2H3/b15-11+,16-12+
InChIKeyFSMMOFRQTCNAQQ-JOBJLJCHSA-N
MW504.63 g/mol
LogP9.53
Rot. Bonds6

About 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline

3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline (PubChem CID 59156077) has the molecular formula C36H28N2O and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline.

Molecular Properties

Compound Name3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline
PubChem CID59156077
Molecular FormulaC36H28N2O
Molecular Weight504.63 g/mol
Exact Mass504.22
IUPAC Name3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline
SMILESCc1ccc(/C=C/c2cc3ccc(Oc4ccc5cc(/C=C/c6ccc(C)cc6)ncc5c4)cc3cn2)cc1
InChIInChI=1S/C36H28N2O/c1-25-3-7-27(8-4-25)11-15-33-19-29-13-17-35(21-31(29)23-37-33)39-36-18-14-30-20-34(38-24-32(30)22-36)16-12-28-9-5-26(2)6-10-28/h3-24H,1-2H3/b15-11+,16-12+
InChIKeyFSMMOFRQTCNAQQ-JOBJLJCHSA-N
XLogP9.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline?
The IUPAC name of 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline (CID 59156077) is 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline.
What is the SMILES notation for 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline?
The canonical SMILES for 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline is Cc1ccc(/C=C/c2cc3ccc(Oc4ccc5cc(/C=C/c6ccc(C)cc6)ncc5c4)cc3cn2)cc1.
What is the InChIKey of 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline?
The InChIKey is FSMMOFRQTCNAQQ-JOBJLJCHSA-N. The full InChI is InChI=1S/C36H28N2O/c1-25-3-7-27(8-4-25)11-15-33-19-29-13-17-35(21-31(29)23-37-33)39-36-18-14-30-20-34(38-24-32(30)22-36)16-12-28-9-5-26(2)6-10-28/h3-24H,1-2H3/b15-11+,16-12+.
What are the key properties of 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline?
3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline has a molecular weight of 504.63 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methylphenyl)ethenyl]-7-[3-[(E)-2-(4-methylphenyl)ethenyl]isoquinolin-7-yl]oxyisoquinoline is sourced from PubChem (CID 59156077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).