1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole

C95H130N6O5S — CID 159736081

IUPAC1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.[H][H].c1ccc2[nH]ccc2c1.c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H8O.C11H8N2.3C8H7NO.C8H7N.C8H6O.C8H6S.12C2H6.H2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;3*1-6-9-7-4-2-3-5-8(7)10-6;3*1-2-4-8-7(3-1)5-6-9-8;12*1-2;/h1-8H;1-7,13H;3*2-5H,1H3;1-6,9H;2*1-6H;12*1-2H3;1H
InChIKeyNBVYOSCAAPRGSA-UHFFFAOYSA-N
MW1468.19 g/mol
LogP32.77
Rot. Bonds

About 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole

1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole (PubChem CID 159736081) has the molecular formula C95H130N6O5S and a molecular weight of 1468.19 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole
PubChem CID159736081
Molecular FormulaC95H130N6O5S
Molecular Weight1468.19 g/mol
Exact Mass1466.98
IUPAC Name1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.[H][H].c1ccc2[nH]ccc2c1.c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H8O.C11H8N2.3C8H7NO.C8H7N.C8H6O.C8H6S.12C2H6.H2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;3*1-6-9-7-4-2-3-5-8(7)10-6;3*1-2-4-8-7(3-1)5-6-9-8;12*1-2;/h1-8H;1-7,13H;3*2-5H,1H3;1-6,9H;2*1-6H;12*1-2H3;1H
InChIKeyNBVYOSCAAPRGSA-UHFFFAOYSA-N
XLogP32.77
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001468.19
LogP ≤ 532.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
1-[6-(furan-2-yl)-4-(1H-indol-2-yl)-2-pyrazin-2-yl-5-thiophen-2-yl-3-pyridinyl]-2H-isoindole
CID 140970254
1,2-bis(1-benzofuran-2-yl)-3-[1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]indole
CID 141186222
1-benzothiophene;1,3-benzoxazole;imidazo[1,5-a]pyridine;1H-indole
CID 144467569
1,2-Benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 157053936
aniline;benzenesulfonamide;ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole
CID 157074292
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
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CID 157179621
acridine;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;isoquinoline;1,3-oxazole;pyrazine;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157252834
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 157375660
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole?
The IUPAC name of 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole (CID 159736081) is 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.[H][H].c1ccc2[nH]ccc2c1.c1ccc2c(c1)[nH]c1cnccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole?
The InChIKey is NBVYOSCAAPRGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.C11H8N2.3C8H7NO.C8H7N.C8H6O.C8H6S.12C2H6.H2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;3*1-6-9-7-4-2-3-5-8(7)10-6;3*1-2-4-8-7(3-1)5-6-9-8;12*1-2;/h1-8H;1-7,13H;3*2-5H,1H3;1-6,9H;2*1-6H;12*1-2H3;1H.
What are the key properties of 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole?
1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole has a molecular weight of 1468.19 g/mol, XLogP of 32.77, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole is sourced from PubChem (CID 159736081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).