1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene

C66H59N7OS — CID 159812743

IUPAC1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
SMILESC1=Cc2ccccc2C1.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C10H8.C9H8.C8H7N.C8H6O.C8H6S.3C7H6N2.C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2/h1-8H;1-6H,7H2;1-6,9H;2*1-6H;3*1-5H,(H,8,9);1-2H3
InChIKeyUJBRRPKCGJBROO-UHFFFAOYSA-N
MW998.31 g/mol
LogP18.31
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene

1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene (PubChem CID 159812743) has the molecular formula C66H59N7OS and a molecular weight of 998.31 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
PubChem CID159812743
Molecular FormulaC66H59N7OS
Molecular Weight998.31 g/mol
Exact Mass997.45
IUPAC Name1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
SMILESC1=Cc2ccccc2C1.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C10H8.C9H8.C8H7N.C8H6O.C8H6S.3C7H6N2.C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2/h1-8H;1-6H,7H2;1-6,9H;2*1-6H;3*1-5H,(H,8,9);1-2H3
InChIKeyUJBRRPKCGJBROO-UHFFFAOYSA-N
XLogP18.31
TPSA114.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.31
LogP ≤ 518.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indole;methane
CID 159295351
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CID 158039060
1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
CID 159084815
1H-benzimidazole;1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 161090931
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
1-benzofuran;1-benzothiophene;ethane;1H-indene;heptakis(2-methylpropane);morpholine;oxane;bis(piperidine)
CID 159588577
1H-benzimidazole;1-benzofuran;1-benzothiophene;3,6-dihydro-2H-1,4-oxazine;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 160699400
1-benzofuran;1H-indazole
CID 121363040
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;ethane;1H-indazole;quinoline
CID 160876829
benzene;1H-benzimidazole;1-benzofuran;2-benzofuran;benzo[h]quinoline;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;bis(cyclopenta-1,3-diene);dibenzofuran;dibenzothiophene;9H-fluorene;furan;1H-indazole;1H-indene;1H-indole;2H-isoindole;naphthalene;phenanthrene;1,10-phenanthroline;pyrazine;pyridazine;pyridine;9H-pyrido[2,3-b]indole;pyrimidine;quinazoline;quinoline;quinoxaline;thiophene;1,3,5-triazine
CID 162129655

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene (CID 159812743) is 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene is C1=Cc2ccccc2C1.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene?
The InChIKey is UJBRRPKCGJBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H8.C8H7N.C8H6O.C8H6S.3C7H6N2.C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2/h1-8H;1-6H,7H2;1-6,9H;2*1-6H;3*1-5H,(H,8,9);1-2H3.
What are the key properties of 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene?
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene has a molecular weight of 998.31 g/mol, XLogP of 18.31, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene is sourced from PubChem (CID 159812743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).