2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile

C32H16N4S — CID 90050110

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc2c2ncccc12
InChIInChI=1S/C32H16N4S/c33-17-26-23-8-4-16-35-30(23)31-24(27(26)18-34)14-15-28(36-31)20-12-10-19(11-13-20)21-6-3-7-25-22-5-1-2-9-29(22)37-32(21)25/h1-16H
InChIKeyYMQCLALTJJLSRE-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.23
Rot. Bonds2

About 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile

2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile (PubChem CID 90050110) has the molecular formula C32H16N4S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile
PubChem CID90050110
Molecular FormulaC32H16N4S
Molecular Weight488.58 g/mol
Exact Mass488.11
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc2c2ncccc12
InChIInChI=1S/C32H16N4S/c33-17-26-23-8-4-16-35-30(23)31-24(27(26)18-34)14-15-28(36-31)20-12-10-19(11-13-20)21-6-3-7-25-22-5-1-2-9-29(22)37-32(21)25/h1-16H
InChIKeyYMQCLALTJJLSRE-UHFFFAOYSA-N
XLogP8.23
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050116
2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
CID 90050277
2-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,10-phenanthroline
CID 138739270
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile (CID 90050110) is 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile is N#Cc1c(C#N)c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc2c2ncccc12.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile?
The InChIKey is YMQCLALTJJLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4S/c33-17-26-23-8-4-16-35-30(23)31-24(27(26)18-34)14-15-28(36-31)20-12-10-19(11-13-20)21-6-3-7-25-22-5-1-2-9-29(22)37-32(21)25/h1-16H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile?
2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile has a molecular weight of 488.58 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile is sourced from PubChem (CID 90050110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).