1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C111H181N3O2S2 — CID 158744680

IUPAC1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESC.C.C.C.C.C.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C10H12.C9H11N.2C9H7N.C9H10O.C9H10S.C8H6O.C8H6S.8C4H10.8CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;8*1-4(2)3;;;;;;;;/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;2*1-7H;2*1-2,4,6H,3,5,7H2;2*1-6H;8*4H,1-3H3;8*1H4
InChIKeyIMSUCHMNNKTNLM-UHFFFAOYSA-N
MW1653.82 g/mol
LogP37.54
Rot. Bonds

About 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 158744680) has the molecular formula C111H181N3O2S2 and a molecular weight of 1653.82 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
PubChem CID158744680
Molecular FormulaC111H181N3O2S2
Molecular Weight1653.82 g/mol
Exact Mass1652.36
IUPAC Name1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESC.C.C.C.C.C.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C10H12.C9H11N.2C9H7N.C9H10O.C9H10S.C8H6O.C8H6S.8C4H10.8CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;8*1-4(2)3;;;;;;;;/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;2*1-7H;2*1-2,4,6H,3,5,7H2;2*1-6H;8*4H,1-3H3;8*1H4
InChIKeyIMSUCHMNNKTNLM-UHFFFAOYSA-N
XLogP37.54
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001653.82
LogP ≤ 537.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[8-(Furan-2-yl)-3-pyridin-2-yl-2-thiophen-2-ylnaphthalen-1-yl]quinoline
CID 54326698
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
2-[2-[8-[(Z)-4-[3-methyl-5-(2-pyridin-2-ylphenyl)-1-benzothiophen-2-yl]but-3-en-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 68173043
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-[8-[8-[8-[2-(1,2-Dihydropyridin-2-yl)phenyl]dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 117900816
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine
CID 118477892
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-5,6-dihydronaphthalen-2-yl]pyridine
CID 118477925
2-Dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine
CID 118477935

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 158744680) is 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is C.C.C.C.C.C.C.C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The InChIKey is IMSUCHMNNKTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H11N.2C9H7N.C9H10O.C9H10S.C8H6O.C8H6S.8C4H10.8CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)5-6-9-8;8*1-4(2)3;;;;;;;;/h1-2,5-6H,3-4,7-8H2;1-2,4,6,10H,3,5,7H2;2*1-7H;2*1-2,4,6H,3,5,7H2;2*1-6H;8*4H,1-3H3;8*1H4.
What are the key properties of 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 1653.82 g/mol, XLogP of 37.54, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;isoquinoline;methane;octakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158744680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).