1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene

C76H71N3O3S — CID 159422800

IUPAC1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
SMILESc1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H12.C10H8.2C9H7N.C9H10.C8H8O.C8H6O.C5H5N.C4H4O.C4H4S/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;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h1-2,5-6H,3-4,7-8H2;1-8H;2*1-7H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-6H;1-5H;2*1-4H
InChIKeyLPYXPMAFJIYAML-UHFFFAOYSA-N
MW1106.49 g/mol
LogP20.21
Rot. Bonds

About 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene

1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene (PubChem CID 159422800) has the molecular formula C76H71N3O3S and a molecular weight of 1106.49 g/mol. Its IUPAC name is 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene.

Molecular Properties

Compound Name1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
PubChem CID159422800
Molecular FormulaC76H71N3O3S
Molecular Weight1106.49 g/mol
Exact Mass1105.52
IUPAC Name1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
SMILESc1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H12.C10H8.2C9H7N.C9H10.C8H8O.C8H6O.C5H5N.C4H4O.C4H4S/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;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h1-2,5-6H,3-4,7-8H2;1-8H;2*1-7H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-6H;1-5H;2*1-4H
InChIKeyLPYXPMAFJIYAML-UHFFFAOYSA-N
XLogP20.21
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.49
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene with MolForge

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Related Compounds

Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
2-[7-(9H-fluoren-9-yl)-2-(furan-2-yl)-8-methyl-3-thiophen-2-ylnaphthalen-1-yl]pyridine
CID 53850286
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
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
8-[15,15-Bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline
CID 59413470
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-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;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene?
The IUPAC name of 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene (CID 159422800) is 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene.
What is the SMILES notation for 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene?
The canonical SMILES for 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene is c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene?
The InChIKey is LPYXPMAFJIYAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C10H8.2C9H7N.C9H10.C8H8O.C8H6O.C5H5N.C4H4O.C4H4S/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;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;2*1-2-4-5-3-1/h1-2,5-6H,3-4,7-8H2;1-8H;2*1-7H;1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-6H;1-5H;2*1-4H.
What are the key properties of 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene?
1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene has a molecular weight of 1106.49 g/mol, XLogP of 20.21, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;furan;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene is sourced from PubChem (CID 159422800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).