1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline

C49H29N5OS — CID 141223066

IUPAC1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c4[nH]nc(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C49H29N5OS/c1-6-16-33-28(11-1)23-24-50-47(33)49-46-42(36-22-21-29-12-2-7-17-34(29)51-36)45(41-27-32-15-5-10-20-40(32)56-41)44(39-26-31-14-4-9-19-38(31)55-39)43(48(46)53-54-49)37-25-30-13-3-8-18-35(30)52-37/h1-27,52H,(H,53,54)
InChIKeyOBNWDSLELZERAR-UHFFFAOYSA-N
MW735.87 g/mol
LogP13.44
Rot. Bonds5

About 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline

1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline (PubChem CID 141223066) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline
PubChem CID141223066
Molecular FormulaC49H29N5OS
Molecular Weight735.87 g/mol
Exact Mass735.21
IUPAC Name1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline
SMILESc1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c4[nH]nc(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C49H29N5OS/c1-6-16-33-28(11-1)23-24-50-47(33)49-46-42(36-22-21-29-12-2-7-17-34(29)51-36)45(41-27-32-15-5-10-20-40(32)56-41)44(39-26-31-14-4-9-19-38(31)55-39)43(48(46)53-54-49)37-25-30-13-3-8-18-35(30)52-37/h1-27,52H,(H,53,54)
InChIKeyOBNWDSLELZERAR-UHFFFAOYSA-N
XLogP13.44
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
5-[8-[3-(8-Pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]dibenzothiophen-2-yl]pyrido[3,2-b]indole
CID 57958322
9-Dibenzofuran-2-yl-3-(8-pyridin-2-yldibenzothiophen-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 58501567
3-(2-Pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
CID 58501588
5-Dibenzofuran-2-yl-8-(8-pyridin-2-yldibenzothiophen-2-yl)pyrido[4,3-b]indole
CID 58501593
CID 59358649
CID 59358649
CID 59358959
CID 59358959
N-dibenzofuran-2-yl-N-[4-(6-dibenzothiophen-4-yl-3-pyridinyl)phenyl]quinolin-8-amine
CID 68230157
5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole
CID 88569208
8-[3-(5-Dibenzofuran-2-ylpyrido[3,2-b]indol-8-yl)carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 89850213
8-[3-[3-(5-Dibenzofuran-2-ylpyrido[3,2-b]indol-8-yl)phenyl]carbazol-9-yl]-[1]benzothiolo[3,2-c]pyridine
CID 89850227

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline?
The IUPAC name of 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline (CID 141223066) is 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline.
What is the SMILES notation for 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline?
The canonical SMILES for 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline is c1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c4[nH]nc(-c5nccc6ccccc56)c34)ccc2c1.
What is the InChIKey of 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline?
The InChIKey is OBNWDSLELZERAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-6-16-33-28(11-1)23-24-50-47(33)49-46-42(36-22-21-29-12-2-7-17-34(29)51-36)45(41-27-32-15-5-10-20-40(32)56-41)44(39-26-31-14-4-9-19-38(31)55-39)43(48(46)53-54-49)37-25-30-13-3-8-18-35(30)52-37/h1-27,52H,(H,53,54).
What are the key properties of 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline?
1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline has a molecular weight of 735.87 g/mol, XLogP of 13.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline is sourced from PubChem (CID 141223066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).