4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile

C32H18N2S — CID 146210880

IUPAC4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6c5)cc4c23)cc1
InChIInChI=1S/C32H18N2S/c33-19-20-6-8-21(9-7-20)26-4-1-5-30-31(26)28-18-25(14-15-29(28)35-30)24-13-11-22-10-12-23-3-2-16-34-32(23)27(22)17-24/h1-18H
InChIKeyCDHIDKDIKCSCQJ-UHFFFAOYSA-N
MW462.58 g/mol
LogP8.96
Rot. Bonds2

About 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile

4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile (PubChem CID 146210880) has the molecular formula C32H18N2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
PubChem CID146210880
Molecular FormulaC32H18N2S
Molecular Weight462.58 g/mol
Exact Mass462.12
IUPAC Name4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6c5)cc4c23)cc1
InChIInChI=1S/C32H18N2S/c33-19-20-6-8-21(9-7-20)26-4-1-5-30-31(26)28-18-25(14-15-29(28)35-30)24-13-11-22-10-12-23-3-2-16-34-32(23)27(22)17-24/h1-18H
InChIKeyCDHIDKDIKCSCQJ-UHFFFAOYSA-N
XLogP8.96
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile
CID 58323720
4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
CID 146990897
2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277511
4-[7-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654069
10-[8-(3-triphenylen-2-ylphenyl)dibenzothiophen-1-yl]benzo[h][1,6]naphthyridine
CID 146300765
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
8-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 142297990
2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017151

Frequently Asked Questions

What is the IUPAC name of 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile?
The IUPAC name of 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile (CID 146210880) is 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile.
What is the SMILES notation for 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile?
The canonical SMILES for 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile is N#Cc1ccc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6c5)cc4c23)cc1.
What is the InChIKey of 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile?
The InChIKey is CDHIDKDIKCSCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2S/c33-19-20-6-8-21(9-7-20)26-4-1-5-30-31(26)28-18-25(14-15-29(28)35-30)24-13-11-22-10-12-23-3-2-16-34-32(23)27(22)17-24/h1-18H.
What are the key properties of 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile?
4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile has a molecular weight of 462.58 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile is sourced from PubChem (CID 146210880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).