4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile

C41H23N3 — CID 58323720

IUPAC4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc(C#N)cc3)c3cc(-c4cccc5ccc6cccnc6c45)ccc23)cc1
InChIInChI=1S/C41H23N3/c42-24-26-10-14-29(15-11-26)38-34-7-1-2-8-35(34)39(30-16-12-27(25-43)13-17-30)37-23-32(20-21-36(37)38)33-9-3-5-28-18-19-31-6-4-22-44-41(31)40(28)33/h1-23H
InChIKeyHRURXHDKPMVYIP-UHFFFAOYSA-N
MW557.66 g/mol
LogP10.44
Rot. Bonds3

About 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile

4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile (PubChem CID 58323720) has the molecular formula C41H23N3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile
PubChem CID58323720
Molecular FormulaC41H23N3
Molecular Weight557.66 g/mol
Exact Mass557.19
IUPAC Name4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc(C#N)cc3)c3cc(-c4cccc5ccc6cccnc6c45)ccc23)cc1
InChIInChI=1S/C41H23N3/c42-24-26-10-14-29(15-11-26)38-34-7-1-2-8-35(34)39(30-16-12-27(25-43)13-17-30)37-23-32(20-21-36(37)38)33-9-3-5-28-18-19-31-6-4-22-44-41(31)40(28)33/h1-23H
InChIKeyHRURXHDKPMVYIP-UHFFFAOYSA-N
XLogP10.44
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[7-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654069
9-(4-naphthalen-1-ylphenyl)-7,12-diphenylnaphtho[2,3-h]quinoline
CID 89342073
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile
CID 90336204
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-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
CID 146990897
10-(8-benzo[h]quinolin-10-yldibenzofuran-2-yl)benzo[h]quinoline
CID 146301042
10-[4-(9,10-dinaphthalen-2-yl-6-quinolin-2-ylanthracen-2-yl)phenyl]benzo[h]quinoline
CID 58323778
4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
CID 146210880
4-[3-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654272
4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile
CID 129182837
5-[10-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
CID 167411295
4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654265

Frequently Asked Questions

What is the IUPAC name of 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile (CID 58323720) is 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3ccc(C#N)cc3)c3cc(-c4cccc5ccc6cccnc6c45)ccc23)cc1.
What is the InChIKey of 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile?
The InChIKey is HRURXHDKPMVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3/c42-24-26-10-14-29(15-11-26)38-34-7-1-2-8-35(34)39(30-16-12-27(25-43)13-17-30)37-23-32(20-21-36(37)38)33-9-3-5-28-18-19-31-6-4-22-44-41(31)40(28)33/h1-23H.
What are the key properties of 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile?
4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile has a molecular weight of 557.66 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 58323720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).