1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene

C124H212N6O6 — CID 158881838

IUPAC1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccncc1
InChIInChI=1S/C10H12.C10H8.C9H7N.C9H10.2C8H8O2.2C7H6N2.C7H6O2.C5H5N.20C2H6.4CH4/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;20*1-2;;;;/h1-2,5-6H,3-4,7-8H2;1-8H;1-7H;1-2,4-5H,3,6-7H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);1-4H,5H2;1-5H;20*1-2H3;4*1H4
InChIKeyJDCVRTHVJRJXQZ-UHFFFAOYSA-N
MW1883.10 g/mol
LogP41.52
Rot. Bonds

About 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene

1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 158881838) has the molecular formula C124H212N6O6 and a molecular weight of 1883.10 g/mol. Its IUPAC name is 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
PubChem CID158881838
Molecular FormulaC124H212N6O6
Molecular Weight1883.10 g/mol
Exact Mass1881.65
IUPAC Name1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccncc1
InChIInChI=1S/C10H12.C10H8.C9H7N.C9H10.2C8H8O2.2C7H6N2.C7H6O2.C5H5N.20C2H6.4CH4/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;20*1-2;;;;/h1-2,5-6H,3-4,7-8H2;1-8H;1-7H;1-2,4-5H,3,6-7H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);1-4H,5H2;1-5H;20*1-2H3;4*1H4
InChIKeyJDCVRTHVJRJXQZ-UHFFFAOYSA-N
XLogP41.52
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001883.10
LogP ≤ 541.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

N-[[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137109712
1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline
CID 141001268
4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157079146
1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;pyridine;pyrimidine
CID 157180036
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
CID 157187798
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 157220109
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157788120
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 157934637
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 158162750
4H-1,3-benzodioxine;cinnoline;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 158556395
1,3-benzodioxole;cumene;ethane;1H-indazole;methane;pentakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;2-propan-2-ylpyridine;pyrimidine
CID 158751397

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene (CID 158881838) is 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccncc1.
What is the InChIKey of 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
The InChIKey is JDCVRTHVJRJXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C10H8.C9H7N.C9H10.2C8H8O2.2C7H6N2.C7H6O2.C5H5N.20C2H6.4CH4/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;20*1-2;;;;/h1-2,5-6H,3-4,7-8H2;1-8H;1-7H;1-2,4-5H,3,6-7H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);1-4H,5H2;1-5H;20*1-2H3;4*1H4.
What are the key properties of 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1883.10 g/mol, XLogP of 41.52, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158881838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).