4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline

C48H30N4S — CID 159968449

IUPAC4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc3c(-c4cccc(-c5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c5)c4)cccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C48H30N4S/c1-2-13-31(14-3-1)46-48-45(38-19-4-5-24-44(38)53-48)39-21-12-20-37(47(39)52-46)35-18-11-16-33(28-35)32-15-10-17-34(27-32)36-29-42(40-22-6-8-25-49-40)51-43(30-36)41-23-7-9-26-50-41/h1-30H
InChIKeyZLIBYXXVUTXXJU-UHFFFAOYSA-N
MW694.86 g/mol
LogP12.79
Rot. Bonds6

About 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline

4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 159968449) has the molecular formula C48H30N4S and a molecular weight of 694.86 g/mol. Its IUPAC name is 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
PubChem CID159968449
Molecular FormulaC48H30N4S
Molecular Weight694.86 g/mol
Exact Mass694.22
IUPAC Name4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc3c(-c4cccc(-c5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c5)c4)cccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C48H30N4S/c1-2-13-31(14-3-1)46-48-45(38-19-4-5-24-44(38)53-48)39-21-12-20-37(47(39)52-46)35-18-11-16-33(28-35)32-15-10-17-34(27-32)36-29-42(40-22-6-8-25-49-40)51-43(30-36)41-23-7-9-26-50-41/h1-30H
InChIKeyZLIBYXXVUTXXJU-UHFFFAOYSA-N
XLogP12.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline with MolForge

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Related Compounds

3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157078508
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline
CID 162044722
11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158930325
11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158573910
1-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;1-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 160808607
6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 158537399
2-[3-(6,10-diphenylphenanthridin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline;4-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6,10-diphenylphenanthridine
CID 159906159
2-dibenzothiophen-4-yl-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716471
6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 159087605
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenyl-1-(3-phenylphenyl)thieno[2,3-c]quinoline
CID 164716732
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
11-(2,6-dipyridin-2-yl-4-pyridinyl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-phenyl-11-[4-(3-phenylphenyl)quinazolin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-phenyl-11-[4-(4-phenylphenyl)quinazolin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;14-phenyl-11-(4-phenylquinazolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158006225

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (CID 159968449) is 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc3c(-c4cccc(-c5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c5)c4)cccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is ZLIBYXXVUTXXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4S/c1-2-13-31(14-3-1)46-48-45(38-19-4-5-24-44(38)53-48)39-21-12-20-37(47(39)52-46)35-18-11-16-33(28-35)32-15-10-17-34(27-32)36-29-42(40-22-6-8-25-49-40)51-43(30-36)41-23-7-9-26-50-41/h1-30H.
What are the key properties of 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 694.86 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 159968449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).