4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile

C40H27N3 — CID 146654283

IUPAC4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile
SMILESC=Nc1c(/C=C\C)ccc2ccc(-c3c(-c4cc5ccccc5cc4-c4ccc(C#N)cc4)ccc4ccccc34)nc12
InChIInChI=1S/C40H27N3/c1-3-8-29-17-18-30-20-22-37(43-40(30)39(29)42-2)38-33-12-7-6-9-27(33)19-21-34(38)36-24-32-11-5-4-10-31(32)23-35(36)28-15-13-26(25-41)14-16-28/h3-24H,2H2,1H3/b8-3-
InChIKeyZASXKLKLVJRKBK-BAQGIRSFSA-N
MW549.68 g/mol
LogP10.78
Rot. Bonds5

About 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile

4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile (PubChem CID 146654283) has the molecular formula C40H27N3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile
PubChem CID146654283
Molecular FormulaC40H27N3
Molecular Weight549.68 g/mol
Exact Mass549.22
IUPAC Name4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile
SMILESC=Nc1c(/C=C\C)ccc2ccc(-c3c(-c4cc5ccccc5cc4-c4ccc(C#N)cc4)ccc4ccccc34)nc12
InChIInChI=1S/C40H27N3/c1-3-8-29-17-18-30-20-22-37(43-40(30)39(29)42-2)38-33-12-7-6-9-27(33)19-21-34(38)36-24-32-11-5-4-10-31(32)23-35(36)28-15-13-26(25-41)14-16-28/h3-24H,2H2,1H3/b8-3-
InChIKeyZASXKLKLVJRKBK-BAQGIRSFSA-N
XLogP10.78
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654272
4-[7-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654069
4-[3-[3-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654295
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 165080129
4-[6-[5-[9-[2-[7-(4-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]-1,10-phenanthrolin-4-yl]-1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654066
4-phenanthren-9-ylbenzonitrile
CID 89027020
5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile
CID 137472831
7-[(Z)-prop-1-enyl]-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylquinolin-8-amine
CID 145353443
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654074
N-[7-ethenyl-2-[4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]quinolin-8-yl]methanimine
CID 166509178
3-[2-[4-[4-[4-[8-(4-cyanophenyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 138750058

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile (CID 146654283) is 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile is C=Nc1c(/C=C\C)ccc2ccc(-c3c(-c4cc5ccccc5cc4-c4ccc(C#N)cc4)ccc4ccccc34)nc12.
What is the InChIKey of 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
The InChIKey is ZASXKLKLVJRKBK-BAQGIRSFSA-N. The full InChI is InChI=1S/C40H27N3/c1-3-8-29-17-18-30-20-22-37(43-40(30)39(29)42-2)38-33-12-7-6-9-27(33)19-21-34(38)36-24-32-11-5-4-10-31(32)23-35(36)28-15-13-26(25-41)14-16-28/h3-24H,2H2,1H3/b8-3-.
What are the key properties of 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile has a molecular weight of 549.68 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[8-(methylideneamino)-7-[(Z)-prop-1-enyl]quinolin-2-yl]naphthalen-2-yl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 146654283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).