1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline

C92H130N6OS — CID 160930495

IUPAC1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline
SMILESC1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/2C9H7N.2C8H7N.C8H6O.C8H6S.C7H6N2.7C5H12/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;7*1-5(2,3)4/h2*1-7H;1-4,6H,5H2;1-6,9H;2*1-6H;1-5H,(H,8,9);7*1-4H3
InChIKeySTEWBVBHJYSWEX-UHFFFAOYSA-N
MW1368.16 g/mol
LogP29.85
Rot. Bonds

About 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline

1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline (PubChem CID 160930495) has the molecular formula C92H130N6OS and a molecular weight of 1368.16 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline
PubChem CID160930495
Molecular FormulaC92H130N6OS
Molecular Weight1368.16 g/mol
Exact Mass1367.00
IUPAC Name1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline
SMILESC1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/2C9H7N.2C8H7N.C8H6O.C8H6S.C7H6N2.7C5H12/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;7*1-5(2,3)4/h2*1-7H;1-4,6H,5H2;1-6,9H;2*1-6H;1-5H,(H,8,9);7*1-4H3
InChIKeySTEWBVBHJYSWEX-UHFFFAOYSA-N
XLogP29.85
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.16
LogP ≤ 529.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
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
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
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 137113800
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
CID 137113813
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
CID 137530612
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
CID 140997535
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
2-[3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrazol-3-yl)phenyl]quinoline
CID 141080146

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline (CID 160930495) is 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline is C1=Nc2ccccc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline?
The InChIKey is STEWBVBHJYSWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.2C8H7N.C8H6O.C8H6S.C7H6N2.7C5H12/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;7*1-5(2,3)4/h2*1-7H;1-4,6H,5H2;1-6,9H;2*1-6H;1-5H,(H,8,9);7*1-4H3.
What are the key properties of 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline?
1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline has a molecular weight of 1368.16 g/mol, XLogP of 29.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;heptakis(2,2-dimethylpropane);1H-indazole;1H-indole;3H-indole;isoquinoline;quinoline is sourced from PubChem (CID 160930495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).