acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene

C90H59N7OS9 — CID 160895696

IUPACacridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
SMILESc1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)sc1c3ccccc3sc21.c1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2occc2c1.c1cscn1.c1nc2scnc2s1
InChIInChI=1S/C22H12S2.C14H8S2.C13H9N.C12H8N2.C8H7N.C8H6O.C6H4S2.C4H2N2S2.C3H3NS/c1-3-7-15-11-19-17(9-13(15)5-1)21-22(23-19)18-10-14-6-2-4-8-16(14)12-20(18)24-21;1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;1-3-7-12-10(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;2*1-2-4-8-7(3-1)5-6-9-8;1-3-7-6-2-4-8-5(1)6;1-5-3-4(7-1)6-2-8-3;1-2-5-3-4-1/h1-12H;1-8H;1-9H;1-8H;1-6,9H;1-6H;1-4H;1-2H;1-3H
InChIKeySOVQQEOAPQTKOH-UHFFFAOYSA-N
MW1543.11 g/mol
LogP29.48
Rot. Bonds

About acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene

acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene (PubChem CID 160895696) has the molecular formula C90H59N7OS9 and a molecular weight of 1543.11 g/mol. Its IUPAC name is acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene.

Molecular Properties

Compound Nameacridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
PubChem CID160895696
Molecular FormulaC90H59N7OS9
Molecular Weight1543.11 g/mol
Exact Mass1541.23
IUPAC Nameacridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
SMILESc1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)sc1c3ccccc3sc21.c1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2occc2c1.c1cscn1.c1nc2scnc2s1
InChIInChI=1S/C22H12S2.C14H8S2.C13H9N.C12H8N2.C8H7N.C8H6O.C6H4S2.C4H2N2S2.C3H3NS/c1-3-7-15-11-19-17(9-13(15)5-1)21-22(23-19)18-10-14-6-2-4-8-16(14)12-20(18)24-21;1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;1-3-7-12-10(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;2*1-2-4-8-7(3-1)5-6-9-8;1-3-7-6-2-4-8-5(1)6;1-5-3-4(7-1)6-2-8-3;1-2-5-3-4-1/h1-12H;1-8H;1-9H;1-8H;1-6,9H;1-6H;1-4H;1-2H;1-3H
InChIKeySOVQQEOAPQTKOH-UHFFFAOYSA-N
XLogP29.48
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.11
LogP ≤ 529.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?
The IUPAC name of acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene (CID 160895696) is acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene.
What is the SMILES notation for acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?
The canonical SMILES for acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene is c1cc2sccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)sc1c3ccccc3sc21.c1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2occc2c1.c1cscn1.c1nc2scnc2s1.
What is the InChIKey of acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?
The InChIKey is SOVQQEOAPQTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S2.C14H8S2.C13H9N.C12H8N2.C8H7N.C8H6O.C6H4S2.C4H2N2S2.C3H3NS/c1-3-7-15-11-19-17(9-13(15)5-1)21-22(23-19)18-10-14-6-2-4-8-16(14)12-20(18)24-21;1-3-7-11-9(5-1)13-14(15-11)10-6-2-4-8-12(10)16-13;1-3-7-12-10(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;2*1-2-4-8-7(3-1)5-6-9-8;1-3-7-6-2-4-8-5(1)6;1-5-3-4(7-1)6-2-8-3;1-2-5-3-4-1/h1-12H;1-8H;1-9H;1-8H;1-6,9H;1-6H;1-4H;1-2H;1-3H.
What are the key properties of acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene?
acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene has a molecular weight of 1543.11 g/mol, XLogP of 29.48, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;1-benzofuran;[1]benzothiolo[3,2-b][1]benzothiole;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;1H-indole;phenazine;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene is sourced from PubChem (CID 160895696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).