5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

C57H41F9N12S3 — CID 135277921

IUPAC5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2CCCSc2c(-c3nc4cc(C(F)(F)F)cnc4n3CCCSc3c(-c4nc5cc(C(F)(F)F)cnc5n4C)ccc4cccnc34)ccc3ccncc23)ccc2cnccc12
InChIInChI=1S/C57H41F9N12S3/c1-3-79-46-37-15-18-67-26-33(37)10-13-38(46)50-74-43-24-35(56(61,62)63)28-71-53(43)77(50)19-5-21-80-47-39(11-8-31-14-17-68-30-41(31)47)51-75-44-25-36(57(64,65)66)29-72-54(44)78(51)20-6-22-81-48-40(12-9-32-7-4-16-69-45(32)48)49-73-42-23-34(55(58,59)60)27-70-52(42)76(49)2/h4,7-18,23-30H,3,5-6,19-22H2,1-2H3
InChIKeyOASSFTHGTGKCSF-UHFFFAOYSA-N
MW1161.22 g/mol
LogP15.64
Rot. Bonds15

About 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 135277921) has the molecular formula C57H41F9N12S3 and a molecular weight of 1161.22 g/mol. Its IUPAC name is 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID135277921
Molecular FormulaC57H41F9N12S3
Molecular Weight1161.22 g/mol
Exact Mass1160.26
IUPAC Name5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2CCCSc2c(-c3nc4cc(C(F)(F)F)cnc4n3CCCSc3c(-c4nc5cc(C(F)(F)F)cnc5n4C)ccc4cccnc34)ccc3ccncc23)ccc2cnccc12
InChIInChI=1S/C57H41F9N12S3/c1-3-79-46-37-15-18-67-26-33(37)10-13-38(46)50-74-43-24-35(56(61,62)63)28-71-53(43)77(50)19-5-21-80-47-39(11-8-31-14-17-68-30-41(31)47)51-75-44-25-36(57(64,65)66)29-72-54(44)78(51)20-6-22-81-48-40(12-9-32-7-4-16-69-45(32)48)49-73-42-23-34(55(58,59)60)27-70-52(42)76(49)2/h4,7-18,23-30H,3,5-6,19-22H2,1-2H3
InChIKeyOASSFTHGTGKCSF-UHFFFAOYSA-N
XLogP15.64
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.22
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline with MolForge

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Related Compounds

8-Ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
CID 129100091
5-Ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 135262495
3,6-Bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline
CID 145301712
Difluoromethane;8-ethylsulfonyl-7-(6-fluoro-3-methylimidazo[4,5-b]pyridin-2-yl)-1,6-naphthyridine;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
CID 145301721
9-[5-[2,7-Bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-2-yl]-2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 146393908
9-[4-(4-Pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole;5-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)phenyl]pyrido[2,3-b]indole
CID 157082344
CID 157083796
CID 157083796
CID 157544448
CID 157544448
CID 157595394
CID 157595394
3-[6-(6-Naphthalen-1-yl-2-pyridinyl)-2-pyridinyl]-5-pyrido[2,3-b]indol-9-ylbenzonitrile;9-[4-[4-(4-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]phenyl]pyrido[2,3-b]indole;9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole
CID 157790019
CID 158475468
CID 158475468
CID 159384941
CID 159384941

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 135277921) is 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2CCCSc2c(-c3nc4cc(C(F)(F)F)cnc4n3CCCSc3c(-c4nc5cc(C(F)(F)F)cnc5n4C)ccc4cccnc34)ccc3ccncc23)ccc2cnccc12.
What is the InChIKey of 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is OASSFTHGTGKCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41F9N12S3/c1-3-79-46-37-15-18-67-26-33(37)10-13-38(46)50-74-43-24-35(56(61,62)63)28-71-53(43)77(50)19-5-21-80-47-39(11-8-31-14-17-68-30-41(31)47)51-75-44-25-36(57(64,65)66)29-72-54(44)78(51)20-6-22-81-48-40(12-9-32-7-4-16-69-45(32)48)49-73-42-23-34(55(58,59)60)27-70-52(42)76(49)2/h4,7-18,23-30H,3,5-6,19-22H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline has a molecular weight of 1161.22 g/mol, XLogP of 15.64, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-6-[3-[3-[7-[3-[3-[7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-8-yl]sulfanylpropyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 135277921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).