3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline

C45H27NO2S — CID 141151579

IUPAC3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline
SMILESc1ccc2cc(-c3cc(-c4cc5ccccc5cn4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c3-c3ccoc3)ccc2c1
InChIInChI=1S/C45H27NO2S/c1-2-10-29-21-31(18-17-28(29)9-1)36-25-37(38-22-30-11-3-4-14-34(30)26-46-38)44(40-23-32-12-5-7-15-39(32)48-40)45(43(36)35-19-20-47-27-35)42-24-33-13-6-8-16-41(33)49-42/h1-27H
InChIKeyDUOUDUJZBNRTKH-UHFFFAOYSA-N
MW645.78 g/mol
LogP13.28
Rot. Bonds5

About 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline

3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline (PubChem CID 141151579) has the molecular formula C45H27NO2S and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline
PubChem CID141151579
Molecular FormulaC45H27NO2S
Molecular Weight645.78 g/mol
Exact Mass645.18
IUPAC Name3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline
SMILESc1ccc2cc(-c3cc(-c4cc5ccccc5cn4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c3-c3ccoc3)ccc2c1
InChIInChI=1S/C45H27NO2S/c1-2-10-29-21-31(18-17-28(29)9-1)36-25-37(38-22-30-11-3-4-14-34(30)26-46-38)44(40-23-32-12-5-7-15-39(32)48-40)45(43(36)35-19-20-47-27-35)42-24-33-13-6-8-16-41(33)49-42/h1-27H
InChIKeyDUOUDUJZBNRTKH-UHFFFAOYSA-N
XLogP13.28
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
1-(1-Benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione
CID 144689454
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
CID 165168085
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline (CID 141151579) is 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline is c1ccc2cc(-c3cc(-c4cc5ccccc5cn4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c3-c3ccoc3)ccc2c1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline?
The InChIKey is DUOUDUJZBNRTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO2S/c1-2-10-29-21-31(18-17-28(29)9-1)36-25-37(38-22-30-11-3-4-14-34(30)26-46-38)44(40-23-32-12-5-7-15-39(32)48-40)45(43(36)35-19-20-47-27-35)42-24-33-13-6-8-16-41(33)49-42/h1-27H.
What are the key properties of 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline?
3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline has a molecular weight of 645.78 g/mol, XLogP of 13.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-(furan-3-yl)-5-naphthalen-2-ylphenyl]isoquinoline is sourced from PubChem (CID 141151579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).