acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene

C99H73N7O6S5 — CID 158035967

IUPACacridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C13H9N.C12H8N2.C12H8O.C8H7N.C8H6O.C8H6S.C7H7N.C7H6O.C6H4N2S.C6H4O2.C6H4OS.C6H4S2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-8H;1-6,9H;2*1-6H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H;3*1-4H
InChIKeyFHTBIKLXAMOCGA-UHFFFAOYSA-N
MW1617.05 g/mol
LogP29.87
Rot. Bonds

About acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene

acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene (PubChem CID 158035967) has the molecular formula C99H73N7O6S5 and a molecular weight of 1617.05 g/mol. Its IUPAC name is acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene.

Molecular Properties

Compound Nameacridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene
PubChem CID158035967
Molecular FormulaC99H73N7O6S5
Molecular Weight1617.05 g/mol
Exact Mass1615.42
IUPAC Nameacridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C13H9N.C12H8N2.C12H8O.C8H7N.C8H6O.C8H6S.C7H7N.C7H6O.C6H4N2S.C6H4O2.C6H4OS.C6H4S2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-8H;1-6,9H;2*1-6H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H;3*1-4H
InChIKeyFHTBIKLXAMOCGA-UHFFFAOYSA-N
XLogP29.87
TPSA174.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.05
LogP ≤ 529.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 157220917
2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 157228594
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130
benzene;1-benzofuran;1-benzothiophene;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;1H-indene;1H-indole;isoquinoline;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
CID 157860752
methane;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;3-propan-2-yl-1H-indene;2-propan-2-yl-1H-indole;3-propan-2-ylisoquinoline;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-ylquinoline;2-propan-2-ylthiophene
CID 157973826
1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
CID 158009289
1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furan;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
CID 158019941
acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline
CID 158168978
1-benzofuran;1-benzothiophene;4H-cyclopenta[b]furan;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;furo[2,3-b]pyridine;furo[2,3-c]pyridine;1H-indole;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 158749436

Frequently Asked Questions

What is the IUPAC name of acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
The IUPAC name of acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene (CID 158035967) is acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene.
What is the SMILES notation for acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
The canonical SMILES for acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene is C1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nsnc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
The InChIKey is FHTBIKLXAMOCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H8N2.C12H8O.C8H7N.C8H6O.C8H6S.C7H7N.C7H6O.C6H4N2S.C6H4O2.C6H4OS.C6H4S2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-8H;1-6,9H;2*1-6H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H;3*1-4H.
What are the key properties of acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene has a molecular weight of 1617.05 g/mol, XLogP of 29.87, 0 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene is sourced from PubChem (CID 158035967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).