2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline

C64H41N5O2S2 — CID 91399156

IUPAC2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
SMILESc1ccc(C(Sc2ccccc2-c2c(-c3c(-c4cccnc4-c4[nH]cc(-c5ccco5)c4-c4cccs4)[nH]c4ccccc34)oc3ccccc23)c2nc3ccccc3cc2-c2nccc3ccccc23)cc1
InChIInChI=1S/C64H41N5O2S2/c1-2-18-40(19-3-1)64(61-47(37-41-20-5-10-26-49(41)68-61)58-42-21-6-4-17-39(42)32-34-66-58)73-53-30-13-9-24-45(53)55-44-23-8-12-28-52(44)71-63(55)57-43-22-7-11-27-50(43)69-59(57)46-25-14-33-65-60(46)62-56(54-31-16-36-72-54)48(38-67-62)51-29-15-35-70-51/h1-38,64,67,69H
InChIKeyCRYAXCFGXRBSID-UHFFFAOYSA-N
MW976.20 g/mol
LogP17.94
Rot. Bonds11

About 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline

2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline (PubChem CID 91399156) has the molecular formula C64H41N5O2S2 and a molecular weight of 976.20 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline.

Molecular Properties

Compound Name2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
PubChem CID91399156
Molecular FormulaC64H41N5O2S2
Molecular Weight976.20 g/mol
Exact Mass975.27
IUPAC Name2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
SMILESc1ccc(C(Sc2ccccc2-c2c(-c3c(-c4cccnc4-c4[nH]cc(-c5ccco5)c4-c4cccs4)[nH]c4ccccc34)oc3ccccc23)c2nc3ccccc3cc2-c2nccc3ccccc23)cc1
InChIInChI=1S/C64H41N5O2S2/c1-2-18-40(19-3-1)64(61-47(37-41-20-5-10-26-49(41)68-61)58-42-21-6-4-17-39(42)32-34-66-58)73-53-30-13-9-24-45(53)55-44-23-8-12-28-52(44)71-63(55)57-43-22-7-11-27-50(43)69-59(57)46-25-14-33-65-60(46)62-56(54-31-16-36-72-54)48(38-67-62)51-29-15-35-70-51/h1-38,64,67,69H
InChIKeyCRYAXCFGXRBSID-UHFFFAOYSA-N
XLogP17.94
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.20
LogP ≤ 517.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

5-(1H-inden-2-yl)-2-[6-(3-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole;5-phenyl-2-(4-phenyl-2-pyridinyl)-9-(trifluoromethyl)-[1]benzothiolo[3,2-c]carbazole;5-phenyl-2-pyridin-2-yl-10-pyrrol-1-yl-[1]benzofuro[3,2-c]carbazole
CID 157966969
2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[4-phenyl-5-[phenyl-[2-[[3-(3-pyridin-2-ylfuran-2-yl)-1-benzofuran-2-yl]sulfanyl]phenyl]methyl]sulfanyl-1H-pyrrol-3-yl]quinoline
CID 91327227
2-[3-[2-[2-[4-(furan-2-yl)-3-(1H-indol-2-yl)thiophen-2-yl]-1H-pyrrol-3-yl]-3-pyridinyl]pyrazin-2-yl]-1,3-oxazole
CID 91516242
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
1-[6-(furan-2-yl)-4-(1H-indol-2-yl)-2-pyrazin-2-yl-5-thiophen-2-yl-3-pyridinyl]-2H-isoindole
CID 140970254
5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 140978008
1-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-6-quinolin-2-ylphenyl]isoquinoline
CID 140981088

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline?
The IUPAC name of 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline (CID 91399156) is 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline.
What is the SMILES notation for 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline?
The canonical SMILES for 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline is c1ccc(C(Sc2ccccc2-c2c(-c3c(-c4cccnc4-c4[nH]cc(-c5ccco5)c4-c4cccs4)[nH]c4ccccc34)oc3ccccc23)c2nc3ccccc3cc2-c2nccc3ccccc23)cc1.
What is the InChIKey of 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline?
The InChIKey is CRYAXCFGXRBSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N5O2S2/c1-2-18-40(19-3-1)64(61-47(37-41-20-5-10-26-49(41)68-61)58-42-21-6-4-17-39(42)32-34-66-58)73-53-30-13-9-24-45(53)55-44-23-8-12-28-52(44)71-63(55)57-43-22-7-11-27-50(43)69-59(57)46-25-14-33-65-60(46)62-56(54-31-16-36-72-54)48(38-67-62)51-29-15-35-70-51/h1-38,64,67,69H.
What are the key properties of 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline?
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline has a molecular weight of 976.20 g/mol, XLogP of 17.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline is sourced from PubChem (CID 91399156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).