(1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole

C38H25N3 — CID 155601778

IUPAC(1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole
SMILESC(\c1nccc2ccccc12)=c1\[nH]/c(=C\c2cccc(-c3cc4ccccc4cn3)c2)c2c1ccc1ccccc12
InChIInChI=1S/C38H25N3/c1-2-12-30-24-40-34(22-28(30)11-1)29-13-7-8-25(20-29)21-37-38-32-15-6-4-9-26(32)16-17-33(38)36(41-37)23-35-31-14-5-3-10-27(31)18-19-39-35/h1-24,41H/b36-23-,37-21-
InChIKeyNOUFKNLVYCRZEM-AOIVSJQMSA-N
MW523.64 g/mol
LogP7.74
Rot. Bonds3

About (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole

(1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole (PubChem CID 155601778) has the molecular formula C38H25N3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole.

Molecular Properties

Compound Name(1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole
PubChem CID155601778
Molecular FormulaC38H25N3
Molecular Weight523.64 g/mol
Exact Mass523.20
IUPAC Name(1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole
SMILESC(\c1nccc2ccccc12)=c1\[nH]/c(=C\c2cccc(-c3cc4ccccc4cn3)c2)c2c1ccc1ccccc12
InChIInChI=1S/C38H25N3/c1-2-12-30-24-40-34(22-28(30)11-1)29-13-7-8-25(20-29)21-37-38-32-15-6-4-9-26(32)16-17-33(38)36(41-37)23-35-31-14-5-3-10-27(31)18-19-39-35/h1-24,41H/b36-23-,37-21-
InChIKeyNOUFKNLVYCRZEM-AOIVSJQMSA-N
XLogP7.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole with MolForge

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Related Compounds

1-[3-[(Z)-[(3Z)-3-(isoquinolin-1-ylmethylidene)isoindol-1-ylidene]methyl]phenyl]isoquinoline
CID 155601774
1-[(Z)-[(3Z)-3-[(3-isoquinolin-3-ylnaphthalen-1-yl)methylidene]isoindol-1-ylidene]methyl]isoquinoline
CID 155601731
6-methoxy-3-phenylisoquinoline
CID 68806176
10-isoquinolin-3-yl-7-pyridin-3-ylbenzo[c]carbazole
CID 90250026
3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
CID 159467919
2-naphthalen-2-ylbenzo[f]isoquinoline
CID 59470192
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
CID 58652174
CID 58652174
3-azulen-2-ylisoquinoline
CID 139326489
3-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]isoquinoline
CID 129133243
3-phenanthren-3-ylbenzo[h]isoquinoline
CID 59470233
3-[3-(4-pyridin-2-ylnaphthalen-2-yl)oxyphenyl]isoquinoline
CID 153428799

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole?
The IUPAC name of (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole (CID 155601778) is (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole.
What is the SMILES notation for (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole?
The canonical SMILES for (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole is C(\c1nccc2ccccc12)=c1\[nH]/c(=C\c2cccc(-c3cc4ccccc4cn3)c2)c2c1ccc1ccccc12.
What is the InChIKey of (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole?
The InChIKey is NOUFKNLVYCRZEM-AOIVSJQMSA-N. The full InChI is InChI=1S/C38H25N3/c1-2-12-30-24-40-34(22-28(30)11-1)29-13-7-8-25(20-29)21-37-38-32-15-6-4-9-26(32)16-17-33(38)36(41-37)23-35-31-14-5-3-10-27(31)18-19-39-35/h1-24,41H/b36-23-,37-21-.
What are the key properties of (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole?
(1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole has a molecular weight of 523.64 g/mol, XLogP of 7.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-3-(isoquinolin-1-ylmethylidene)-1-[(3-isoquinolin-3-ylphenyl)methylidene]benzo[e]isoindole is sourced from PubChem (CID 155601778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).