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

C42H26N4S — CID 157078508

IUPAC3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc3cc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)ccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C42H26N4S/c1-2-11-27(12-3-1)41-42-40(33-15-4-5-18-39(33)47-42)32-20-19-30(24-36(32)46-41)28-13-10-14-29(23-28)31-25-37(34-16-6-8-21-43-34)45-38(26-31)35-17-7-9-22-44-35/h1-26H
InChIKeyADGIUDJXDBJIEX-UHFFFAOYSA-N
MW618.77 g/mol
LogP11.12
Rot. Bonds5

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

3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 157078508) has the molecular formula C42H26N4S and a molecular weight of 618.77 g/mol. Its IUPAC name is 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
PubChem CID157078508
Molecular FormulaC42H26N4S
Molecular Weight618.77 g/mol
Exact Mass618.19
IUPAC Name3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc3cc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)ccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C42H26N4S/c1-2-11-27(12-3-1)41-42-40(33-15-4-5-18-39(33)47-42)32-20-19-30(24-36(32)46-41)28-13-10-14-29(23-28)31-25-37(34-16-6-8-21-43-34)45-38(26-31)35-17-7-9-22-44-35/h1-26H
InChIKeyADGIUDJXDBJIEX-UHFFFAOYSA-N
XLogP11.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 159968449
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
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenyl-1-(3-phenylphenyl)thieno[2,3-c]quinoline
CID 164716732
2-dibenzothiophen-4-yl-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716471
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
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10-phenyl-6-(3-phenylphenyl)phenanthridine
CID 146549139
3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline
CID 160604840
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
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline (CID 157078508) is 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc3cc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)ccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is ADGIUDJXDBJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S/c1-2-11-27(12-3-1)41-42-40(33-15-4-5-18-39(33)47-42)32-20-19-30(24-36(32)46-41)28-13-10-14-29(23-28)31-25-37(34-16-6-8-21-43-34)45-38(26-31)35-17-7-9-22-44-35/h1-26H.
What are the key properties of 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline?
3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 618.77 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 157078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).