benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan

C81H61N5O6S — CID 158792801

IUPACbenzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1ccc2c(c1)Cc1cc[nH]c1-2.c1ccc2c(c1)Cc1ccoc1-2.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C13H9N.C12H8O.C11H9N.C11H8O.C7H5NO.C7H5NS.C7H7N.C7H6O.C6H4O2/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-10-8(3-1)7-9-5-6-12-11(9)10;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-6-4-5-8-7(6)3-1;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-6,12H,7H2;1-6H,7H2;2*1-5H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H
InChIKeyISMIQZFGOLKYBG-UHFFFAOYSA-N
MW1232.47 g/mol
LogP21.99
Rot. Bonds

About benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan

benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan (PubChem CID 158792801) has the molecular formula C81H61N5O6S and a molecular weight of 1232.47 g/mol. Its IUPAC name is benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan.

Molecular Properties

Compound Namebenzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan
PubChem CID158792801
Molecular FormulaC81H61N5O6S
Molecular Weight1232.47 g/mol
Exact Mass1231.43
IUPAC Namebenzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1ccc2c(c1)Cc1cc[nH]c1-2.c1ccc2c(c1)Cc1ccoc1-2.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C13H9N.C12H8O.C11H9N.C11H8O.C7H5NO.C7H5NS.C7H7N.C7H6O.C6H4O2/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-10-8(3-1)7-9-5-6-12-11(9)10;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-6-4-5-8-7(6)3-1;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-6,12H,7H2;1-6H,7H2;2*1-5H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H
InChIKeyISMIQZFGOLKYBG-UHFFFAOYSA-N
XLogP21.99
TPSA149.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.47
LogP ≤ 521.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan?
The IUPAC name of benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan (CID 158792801) is benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan.
What is the SMILES notation for benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan?
The canonical SMILES for benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan is C1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1ccc2c(c1)Cc1cc[nH]c1-2.c1ccc2c(c1)Cc1ccoc1-2.c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)oc1ccccc12.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan?
The InChIKey is ISMIQZFGOLKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H8O.C11H9N.C11H8O.C7H5NO.C7H5NS.C7H7N.C7H6O.C6H4O2/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-4-10-8(3-1)7-9-5-6-12-11(9)10;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-6-4-5-8-7(6)3-1;1-3-7-6-2-4-8-5(1)6/h1-9H;1-8H;1-6,12H,7H2;1-6H,7H2;2*1-5H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H.
What are the key properties of benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan?
benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan has a molecular weight of 1232.47 g/mol, XLogP of 21.99, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[h]quinoline;1,3-benzothiazole;1,3-benzoxazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;1,4-dihydroindeno[1,2-b]pyrrole;furo[3,2-b]furan;4H-indeno[1,2-b]furan is sourced from PubChem (CID 158792801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).