anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline

C210H262N16O17S — CID 158168695

About anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline

anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline (PubChem CID 158168695) has the molecular formula C210H262N16O17S and a molecular weight of 3314.57 g/mol. Its IUPAC name is anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline.

Molecular Properties

• Compound Name: anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline
• PubChem CID: 158168695
• Molecular Formula: C210H262N16O17S
• Molecular Weight: 3314.57 g/mol
• Exact Mass: 3311.98
• IUPAC Name: anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)COCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccccc1
• InChI: InChI=1S/C14H8O2.C10H8.2C9H7N.C9H6O2.C9H10.C8H5NO2.C8H7N.C8H8O2.C8H8O.C8H6O.3C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C6H4N2O.C6H6.21C2H6/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;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;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;21*1-2/h1-8H;1-8H;2*1-7H;1-6H;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,5H2;1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;1-4H;1-6H;21*1-2H3
• InChIKey: FXECKEQOHYXCAX-UHFFFAOYSA-N
• XLogP: 60.06
• TPSA: 438.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3314.57
LogP ≤ 5	60.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline?

The IUPAC name of anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline (CID 158168695) is anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline.

What is the SMILES notation for anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline?

The canonical SMILES for anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)COCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccccc1.

What is the InChIKey of anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline?

The InChIKey is FXECKEQOHYXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C10H8.2C9H7N.C9H6O2.C9H10.C8H5NO2.C8H7N.C8H8O2.C8H8O.C8H6O.3C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C6H4N2O.C6H6.21C2H6/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;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;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;21*1-2/h1-8H;1-8H;2*1-7H;1-6H;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,5H2;1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;1-4H;1-6H;21*1-2H3.

What are the key properties of anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline?

anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline has a molecular weight of 3314.57 g/mol, XLogP of 60.06, 0 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene-9,10-dione;benzene;1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;2,1,3-benzoxadiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline is sourced from PubChem (CID 158168695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).